기본 정보
- CAS
497235-79-7- 표준 SMILES
CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.Cl.[Cl-]- InChIKey
QELOMWCWBPJMAS-XFERGYADSA-M- 분자식
- C35H36Cl2F2N8O5S
- 평균 분자량
- 789.7 g/mol
- 단동위원소 질량
- 788.1874492
이름 및 식별자
- 우선 이름
- Isavuconazonium chloride
- IUPAC
- [2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;chloride;hydrochloride
- 영어명
- isavuconazonium chloride
- 분자식
- C35H36Cl2F2N8O5S
- 분자량
- 789.6787464
이름 및 동의어
Isavuconazonium chlorideHZQ5R80I6YIsavuconazonium chloride [INN]497235-79-7UNII-HZQ5R80I6YRO-0098557Isavuconazonium chloride hydrochlorideRO 0098557Glycine, N-methyl-, (2-(((1-(1-((2R,3R)-3-(4-(4-cyanophenyl)-2-thiazolyl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-1H-1,2,4-triazolium-4-yl)ethoxy)carbonyl)methylamino)-3-pyridinyl)methyl ester, chloride, monohydrochloride[2-[1-[1-[(2R,3R)-3-[4-(4-Cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]pyridin-3-yl]methyl 2-(methylamino)acetate ChlorideBAL-8557 CHLORIDECHEMBL1688829
이름 더 보기
BAL 8557Ixaconazole chlorideQELOMWCWBPJMAS-XFERGYADSA-M[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]pyridin-3-yl]methyl 2-(methylamino)acetate
SCHEMBL29377032BAL-8557000 CHLORIDEISAVUCONAZONIUM CHLORIDE [WHO-DD]ISAVUCONAZONIUM CHLORIDE HYDROCHLORIDE [MI]Q27280174[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;chloride;hydrochloride1-((2R,3R)-3-(4-(4-CYANOPHENYL)-1,3-THIAZOL-2-YL)-2-(2,5-DIFLUOROPHENYL)-2-HYDROXYBUTYL)-4-((1RS)-1-(METHYL-(3-(((METHYLAMINO)ACETYLOXY)METHYL)PYRIDIN-2-YL)CARBAMOYLOXY(ETHYL)-1,2,4-TRIAZOLIUM CHLORIDEGLYCINE, N-METHYL-, (2-(((1-(1-((2R,3R)-3-(4-(4-CYANOPHENYL)-2-THIAZOLYL)-2-(2,5-DIFLUOROPHENYL)-2-HYDROXYBUTYL)-4H-1,2,4-TRIAZOLIUM-4-YL)ETHOXY)CARBONYL)METHYLAMINO)-3-PYRIDINYL)METHYL ESTER, CHLORIDE, HYDROCHLORIDE (1:1:1)
데이터베이스 식별자
- CAS
497235-79-7- PubChem CID
- 6918605
- ChEMBL
CHEMBL1688829- UNII
- HZQ5R80I6Y
물성
구조 계산 물성
- 극성 표면적
- 188 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 53
- 형식 전하
- 0
- 복잡도
- 1,210
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