N-[2-(azepan-1-yl)ethyl]-N-ethyl-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 757200
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: C1(C(=O)N(CCN2CCCCCC2)CC)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: CCN(C(=O)C1CC(=O)Nc2c1cc(F)cc2)CCN1CCCCCC1
• InChI: InChI=1S/C20H28FN3O2/c1-2-24(12-11-23-9-5-3-4-6-10-23)20(26)17-14-19(25)22-18-8-7-15(21)13-16(17)18/h7-8,13,17H,2-6,9-12,14H2,1H3,(H,22,25)
• InChIKey: JVYJGYBOYGQZSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[2-(1-azepanyl)ethyl]-N-ethyl-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.933341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.96857584
• LogD (pH = 7.4): 0.6582583
• Log P: 2.192862
• 摩尔折射率: 101.7685 cm^3
• 极化性: 38.25006 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: 2.86
• LOG S: -4.28
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5