N-[2-(azepan-1-yl)ethyl]-N-ethyl-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 429270
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(=O)c2c([nH]c1)c(ccc2)C)C(=O)N(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1c[nH]c2c(c1=O)cccc2C)CCN1CCCCCC1
• InChI: InChI=1S/C21H29N3O2/c1-3-24(14-13-23-11-6-4-5-7-12-23)21(26)18-15-22-19-16(2)9-8-10-17(19)20(18)25/h8-10,15H,3-7,11-14H2,1-2H3,(H,22,25)
• InChIKey: QHMORVKIOHJVQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-8-methyl-4-oxo-1H-quinoline-3-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-ethyl-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.854479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6162645
• LogD (pH = 7.4): 2.3015897
• Log P: 2.6033106
• 摩尔折射率: 107.2605 cm^3
• 极化性: 40.097427 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: 2.36
• LOG S: -3.81
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5