기본 정보
- CAS
198471-06-6- 표준 SMILES
CC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1- InChIKey
UMBILIGVYYXBRD-UHFFFAOYSA-N- 분자식
- C18H16N2O4S
- 평균 분자량
- 356.4 g/mol
- 단동위원소 질량
- 356.08307799
이름 및 식별자
- 우선 이름
- N-((4-(5-Methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)acetamide
- IUPAC
- N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylacetamide
- 현지명
- N-((4-(5-메틸-3-페닐이속사졸-4-일)페닐)술포닐)아세트아미드
- 영어명
- N-((4-(5-Methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)acetaMide
- 분자식
- C18H16N2O4S
- 분자량
- 356.4
이름 및 동의어
198471-06-6N-((4-(5-Methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)acetamideMFCD26940316N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylacetamideAcetamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-N-[4-(5-METHYL-3-PHENYL-1,2-OXAZOL-4-YL)BENZENESULFONYL]ACETAMIDEN-[[4-(5-Methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]acetamideN-[[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl]acetamideParecoxib Impurity 16PARECOXIB IMPURITY 12Parecoxib Sodium Impurity Lorb3181577
이름 더 보기
N-((4-(5-메틸-3-페닐이속사졸-4-일)페닐)술포닐)아세트아미드Parecoxib-008PARECOXIB SODIUM GParecoxib Sodium-16Parecoxib Impurity 10Valdecoxib Impurity 10Parecoxib Sodium Impurity IParecoxib Sodium Impurity XParecoxib Sodium Impurity 12Parecoxib Sodium Impurity 18Parecoxib sodium Impurity 16
SCHEMBL5069873CHEMBL1205018DTXSID70445560UMBILIGVYYXBRD-UHFFFAOYSA-NAKOS016844930AS-72139SY383117CS-0096391
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 97.7 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 560
물리화학적 성질
- 밀도
- 1.288 · 1.288±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 5.1 · 5.10±0.10(Predicted)
- InChI
- InChI=1S/C18H16N2O4S/c1-12-17(18(19-24-12)15-6-4-3-5-7-15)14-8-10-16(11-9-14)25(22,23)20-13(2)21/h3-11H,1-2H3,(H,20,21)
- InChIKey
- UMBILIGVYYXBRD-UHFFFAOYSA-N
- SMILES
- C(NS(C1=CC=C(C2=C(C)ON=C2C2=CC=CC=C2)C=C1)(=O)=O)(=O)C
화학 및 산업
응용 분야
용도N-[[4-(5-Methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]acetamide is used in the microbial biotransformations of valdecoxib using microbial cultures to predict mammalian drug metabolism.
상·하류 제품 정보
상류 원료
공급사84 곳
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