N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide

• ChemBase编号: 510793
• 分子式: C27H31N3O5S
• 平均质量: 509.61714
• 单一同位素质量: 509.19844211
• SMILES: N(C(=O)c1cnccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC
• Canonical SMILES: COc1cc(CN(C(=O)c2cccnc2)[C@H]2CCCCNC2=O)cc(c1OCCc1cscc1)OC
• InChI: InChI=1S/C27H31N3O5S/c1-33-23-14-20(15-24(34-2)25(23)35-12-8-19-9-13-36-18-19)17-30(22-7-3-4-11-29-26(22)31)27(32)21-6-5-10-28-16-21/h5-6,9-10,13-16,18,22H,3-4,7-8,11-12,17H2,1-2H3,(H,29,31)/t22-/m0/s1
• InChIKey: WTBSXDQQVJDNKT-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.444922
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.050782
• LogD (pH = 7.4): 3.0555787
• Log P: 3.0556407
• 摩尔折射率: 137.9393 cm^3
• 极化性: 52.822742 Å^3
• 极化表面积: 89.99 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: 3.07
• LOG S: -5.24
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 8