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

• ChemBase编号: 427212
• 分子式: C31H36N4O5S
• 平均质量: 576.70634
• 单一同位素质量: 576.24064127
• SMILES: N(C(=O)c1ccc(N2C(=O)CCC2)cc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1ccc(cc1)N1CCCC1=O)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C31H36N4O5S/c1-21-28(41-20-33-21)14-17-40-26-13-8-22(18-27(26)39-2)19-35(25-6-3-4-15-32-30(25)37)31(38)23-9-11-24(12-10-23)34-16-5-7-29(34)36/h8-13,18,20,25H,3-7,14-17,19H2,1-2H3,(H,32,37)/t25-/m0/s1
• InChIKey: JCFJJSTVUXRISX-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]-4-(2-oxopyrrolidin-1-yl)benzamide
• 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-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-4-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.609279
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9006689
• LogD (pH = 7.4): 2.901908
• Log P: 2.9019241
• 摩尔折射率: 157.0958 cm^3
• 极化性: 59.920864 Å^3
• 极化表面积: 101.07 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: 6
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.16
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 9