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

• ChemBase编号: 541314
• 分子式: C29H29N3O3S
• 平均质量: 499.62386
• 单一同位素质量: 499.1929628
• SMILES: N(C(=O)c1nc2c(cc1)cccc2)([C@@H]1C(=O)NCCCC1)Cc1cc(OCCc2cscc2)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1ccc2c(n1)cccc2)Cc1cccc(c1)OCCc1cscc1
• InChI: InChI=1S/C29H29N3O3S/c33-28-27(10-3-4-15-30-28)32(29(34)26-12-11-23-7-1-2-9-25(23)31-26)19-22-6-5-8-24(18-22)35-16-13-21-14-17-36-20-21/h1-2,5-9,11-12,14,17-18,20,27H,3-4,10,13,15-16,19H2,(H,30,33)/t27-/m0/s1
• InChIKey: DNJHIRIQYGEVOH-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)quinoline-2-carboxamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)quinoline-2-carboxamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-N-{3-[2-(3-thienyl)ethoxy]benzyl}-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.923558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.132157
• LogD (pH = 7.4): 5.13216
• Log P: 5.1321607
• 摩尔折射率: 140.7191 cm^3
• 极化性: 55.263485 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.08
• LOG S: -5.89
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8