6-ethyl-2-methyl-N-(2-oxoazepan-3-yl)quinoline-4-carboxamide

• ChemBase编号: 843080
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)NC1C(=O)NCCCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NC1CCCCNC1=O
• InChI: InChI=1S/C19H23N3O2/c1-3-13-7-8-16-14(11-13)15(10-12(2)21-16)18(23)22-17-6-4-5-9-20-19(17)24/h7-8,10-11,17H,3-6,9H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: HMVTUIRBUKIZQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-(2-oxoazepan-3-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-(2-oxoazepan-3-yl)quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-(2-oxo-3-azepanyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.052302
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2463915
• LogD (pH = 7.4): 2.25155
• Log P: 2.2516162
• 摩尔折射率: 92.8789 cm^3
• 极化性: 36.676056 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.8
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3