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

• ChemBase编号: 442251
• 分子式: C26H31N3O4S2
• 平均质量: 513.67204
• 单一同位素质量: 513.17559849
• SMILES: N(C(=O)c1sc(cc1)C)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1ccc(s1)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C26H31N3O4S2/c1-17-7-10-24(35-17)26(31)29(20-6-4-5-12-27-25(20)30)15-19-8-9-21(22(14-19)32-3)33-13-11-23-18(2)28-16-34-23/h7-10,14,16,20H,4-6,11-13,15H2,1-3H3,(H,27,30)/t20-/m0/s1
• InChIKey: ZAMBKIWKGOZEGT-FQEVSTJZSA-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)-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• IUPAC传统名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-5-methyl-N-[(3S)-2-oxo-3-azepanyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.653834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1306314
• LogD (pH = 7.4): 4.1318707
• Log P: 4.131887
• 摩尔折射率: 138.1678 cm^3
• 极化性: 52.5345 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.73
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8