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

• ChemBase编号: 672884
• 分子式: C31H34N4O4S2
• 平均质量: 590.75606
• 单一同位素质量: 590.20214759
• SMILES: n1c(scc1CC(=O)N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C31H34N4O4S2/c1-21-28(41-20-33-21)13-15-39-26-12-11-22(16-27(26)38-2)18-35(25-10-6-7-14-32-30(25)37)29(36)17-24-19-40-31(34-24)23-8-4-3-5-9-23/h3-5,8-9,11-12,16,19-20,25H,6-7,10,13-15,17-18H2,1-2H3,(H,32,37)/t25-/m0/s1
• InChIKey: BNTMBFGOOOVITL-VWLOTQADSA-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]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• 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]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.641412
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.621319
• LogD (pH = 7.4): 4.6227055
• Log P: 4.6227236
• 摩尔折射率: 170.211 cm^3
• 极化性: 62.172573 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.83
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 10