N-[2-(azepan-1-yl)ethyl]-6-methyl-4-oxo-N-(propan-2-yl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 492034
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N(CCN2CCCCCC2)C(C)C)c(=O)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: CC(N(C(=O)c1c[nH]c2c(c1=O)cc(cc2)C)CCN1CCCCCC1)C
• InChI: InChI=1S/C22H31N3O2/c1-16(2)25(13-12-24-10-6-4-5-7-11-24)22(27)19-15-23-20-9-8-17(3)14-18(20)21(19)26/h8-9,14-16H,4-7,10-13H2,1-3H3,(H,23,26)
• InChIKey: GNUXQZUXGIMMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-6-methyl-4-oxo-N-(propan-2-yl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-isopropyl-6-methyl-4-oxo-1H-quinoline-3-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-isopropyl-6-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8761334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0147028
• LogD (pH = 7.4): 2.7020485
• Log P: 3.0138679
• 摩尔折射率: 111.6793 cm^3
• 极化性: 41.939754 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.18
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5