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

• ChemBase编号: 568887
• 分子式: C31H33N3O5S
• 平均质量: 559.67582
• 单一同位素质量: 559.21409217
• SMILES: N(C(=O)c1nc2c(cc1)cccc2)([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC
• Canonical SMILES: COc1cc(CN(C(=O)c2ccc3c(n2)cccc3)[C@H]2CCCCNC2=O)cc(c1OCCc1cscc1)OC
• InChI: InChI=1S/C31H33N3O5S/c1-37-27-17-22(18-28(38-2)29(27)39-15-12-21-13-16-40-20-21)19-34(26-9-5-6-14-32-30(26)35)31(36)25-11-10-23-7-3-4-8-24(23)33-25/h3-4,7-8,10-11,13,16-18,20,26H,5-6,9,12,14-15,19H2,1-2H3,(H,32,35)/t26-/m0/s1
• InChIKey: IVCZQUCNRDBGSR-SANMLTNESA-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]quinoline-2-carboxamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-2-carboxamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.68064
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.816814
• LogD (pH = 7.4): 4.8168178
• Log P: 4.8168178
• 摩尔折射率: 153.6455 cm^3
• 极化性: 60.302834 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: 4.45
• LOG S: -5.78
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 8