3-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)thiophene-2-carboxamide

• ChemBase编号: 409539
• 分子式: C27H31N3O3S
• 平均质量: 477.61834
• 单一同位素质量: 477.20861287
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(cc1)OCCCc1cnccc1)c1c(ccs1)C
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1sccc1C)Cc1ccc(cc1)OCCCc1cccnc1
• InChI: InChI=1S/C27H31N3O3S/c1-20-13-17-34-25(20)27(32)30(24-8-2-3-15-29-26(24)31)19-22-9-11-23(12-10-22)33-16-5-7-21-6-4-14-28-18-21/h4,6,9-14,17-18,24H,2-3,5,7-8,15-16,19H2,1H3,(H,29,31)/t24-/m0/s1
• InChIKey: METOQQHXJCCUGH-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)thiophene-2-carboxamide
• 别名: 3-methyl-N-[(3S)-2-oxo-3-azepanyl]-N-{4-[3-(3-pyridinyl)propoxy]benzyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.77486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1821294
• LogD (pH = 7.4): 4.4559484
• Log P: 4.4614124
• 摩尔折射率: 134.4392 cm^3
• 极化性: 51.371864 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.71
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9