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

• ChemBase编号: 652280
• 分子式: C30H35N5O5S
• 平均质量: 577.6944
• 单一同位素质量: 577.23589025
• SMILES: N(C(=O)c1cc(N2C(=O)NCC2)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1cccc(c1)N1CCNC1=O)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C30H35N5O5S/c1-20-27(41-19-33-20)11-15-40-25-10-9-21(16-26(25)39-2)18-35(24-8-3-4-12-31-28(24)36)29(37)22-6-5-7-23(17-22)34-14-13-32-30(34)38/h5-7,9-10,16-17,19,24H,3-4,8,11-15,18H2,1-2H3,(H,31,36)(H,32,38)/t24-/m0/s1
• InChIKey: JAAOUKLWHCMCHS-DEOSSOPVSA-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-oxoimidazolidin-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-oxoimidazolidin-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-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.576469
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3922715
• LogD (pH = 7.4): 2.3935106
• Log P: 2.3935268
• 摩尔折射率: 155.8049 cm^3
• 极化性: 59.23524 Å^3
• 极化表面积: 113.1 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: 2
• Log P: 2.78
• LOG S: -6.49
• 极化表面积: 113.1 Å^2
• 可自由旋转的化学键: 9