기본 정보
- CAS
311799-27-6- 표준 SMILES
CCc1ccc(-n2c(CSc3nnc(COc4ccc(C5CCCCC5)cc4)n3-c3ccccc3)nc3ccccc3c2=O)cc1- InChIKey
QLCCBQMFVSWHLR-UHFFFAOYSA-N- 분자식
- C38H37N5O2S
- 평균 분자량
- 627.8 g/mol
- 단동위원소 질량
- 627.26679661
이름 및 식별자
- 우선 이름
- 2-[({5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-3-(4-ethylphenyl)quinazolin-4(3H)-one
- IUPAC
- 2-[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)quinazolin-4-one
- 영어명
- 2-[({5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-3-(4-ethylphenyl)-4(3H)-quinazolinone
- 분자식
- C38H37N5O2S
- 분자량
- 627.8
이름 및 동의어
2-[({5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-3-(4-ethylphenyl)quinazolin-4(3H)-one2-(((5-((4-cyclohexylphenoxy)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)methyl)-3-(4-ethylphenyl)quinazolin-4(3H)-one2-[({5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}thio)methyl]-3-(4-ethylphenyl)quinazolin-4(3H)-oneSTK663282AKOS0011268432-[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)quinazolin-4-oneST026968AG-205/37086051SR-01000518678SR-01000518678-1Z571918422-({5-[(4-cyclohexylphenoxy)methyl]-4-phenyl(1,2,4-triazol-3-ylthio)}methyl)-3 -(4-ethylphenyl)-3-hydroquinazolin-4-one
이름 더 보기
4(3H)-Quinazolinone, 2-[[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]methyl]-3-(4-ethylphenyl)-
2-[({5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-3-(4-ethylphenyl)-4(3H)-quinazolinone
물성
구조 계산 물성
- XLogP
- 9
- 극성 표면적
- 97.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 46
- 형식 전하
- 0
- 복잡도
- 999
물리화학적 성질
- 끓는 점
- 826.6 · 826.6±75.0 °C(Predicted)
- 밀도
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 0.73 · 0.73±0.70(Predicted)
화학 및 산업
공급사2 곳
PHARMEKS Ltd.[email protected]
SPECS[email protected]
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