N-ethyl-2,8-dimethyl-N-[2-(pyridin-2-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 834005
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(C(=O)N(CCc2ncccc2)CC)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: CCN(C(=O)c1cc(C)nc2c1cccc2C)CCc1ccccn1
• InChI: InChI=1S/C21H23N3O/c1-4-24(13-11-17-9-5-6-12-22-17)21(25)19-14-16(3)23-20-15(2)8-7-10-18(19)20/h5-10,12,14H,4,11,13H2,1-3H3
• InChIKey: BZAIOTCLSLXSRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,8-dimethyl-N-[2-(pyridin-2-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-2,8-dimethyl-N-[2-(pyridin-2-yl)ethyl]quinoline-4-carboxamide
• 别名: N-ethyl-2,8-dimethyl-N-(2-pyridin-2-ylethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2079282
• LogD (pH = 7.4): 3.2551444
• Log P: 3.2557778
• 摩尔折射率: 99.8653 cm^3
• 极化性: 39.40985 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 3.02
• LOG S: -2.91
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5