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

• ChemBase编号: 560939
• 分子式: C31H37N5O5S
• 平均质量: 591.72098
• 单一同位素质量: 591.25154031
• SMILES: N(C(=O)Cc1ccc(N2C(=O)NCC2)cc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C31H37N5O5S/c1-21-28(42-20-34-21)12-16-41-26-11-8-23(17-27(26)40-2)19-36(25-5-3-4-13-32-30(25)38)29(37)18-22-6-9-24(10-7-22)35-15-14-33-31(35)39/h6-11,17,20,25H,3-5,12-16,18-19H2,1-2H3,(H,32,38)(H,33,39)/t25-/m0/s1
• InChIKey: DLMXSQBVSDVGCS-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-[4-(2-oxoimidazolidin-1-yl)phenyl]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-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-[4-(2-oxo-1-imidazolidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.787164
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.372437
• LogD (pH = 7.4): 2.373676
• Log P: 2.373692
• 摩尔折射率: 159.8563 cm^3
• 极化性: 61.27963 Å^3
• 极化表面积: 113.1 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: 2
• Log P: 2.22
• LOG S: -5.34
• 极化表面积: 113.1 Å^2
• 可自由旋转的化学键: 10