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

• ChemBase编号: 670845
• 分子式: C31H36N4O5S
• 平均质量: 576.70634
• 单一同位素质量: 576.24064127
• SMILES: N(C(=O)c1cc(N2C(=O)CCC2)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1cccc(c1)N1CCCC1=O)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C31H36N4O5S/c1-21-28(41-20-33-21)13-16-40-26-12-11-22(17-27(26)39-2)19-35(25-9-3-4-14-32-30(25)37)31(38)23-7-5-8-24(18-23)34-15-6-10-29(34)36/h5,7-8,11-12,17-18,20,25H,3-4,6,9-10,13-16,19H2,1-2H3,(H,32,37)/t25-/m0/s1
• InChIKey: CLRVCDFRYLGCIR-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]-3-(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]-3-(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]-3-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.580504
• 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: 59.921032 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: -6.3
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 9