N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-4-phenylbenzamide

• ChemBase编号: 601087
• 分子式: C33H35N3O4S
• 平均质量: 569.7137
• 单一同位素质量: 569.23482762
• SMILES: N(C(=O)c1ccc(cc1)c1ccccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1ccc(cc1)c1ccccc1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C33H35N3O4S/c1-23-31(41-22-35-23)17-19-40-29-16-11-24(20-30(29)39-2)21-36(28-10-6-7-18-34-32(28)37)33(38)27-14-12-26(13-15-27)25-8-4-3-5-9-25/h3-5,8-9,11-16,20,22,28H,6-7,10,17-19,21H2,1-2H3,(H,34,37)/t28-/m0/s1
• InChIKey: SASFMRXNYGHDFX-NDEPHWFRSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-4-phenylbenzamide
• IUPAC传统名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-4-phenylbenzamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 13.829083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.219115
• LogD (pH = 7.4): 5.220354
• Log P: 5.2203703
• 摩尔折射率: 161.3578 cm^3
• 极化性: 62.987106 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.57
• LOG S: -7.38
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9