N,2,6-trimethyl-N-[2-(pyridin-2-yl)ethyl]quinoline-3-carboxamide

• ChemBase编号: 422337
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(C(=O)N(CCc2ncccc2)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C20H21N3O/c1-14-7-8-19-16(12-14)13-18(15(2)22-19)20(24)23(3)11-9-17-6-4-5-10-21-17/h4-8,10,12-13H,9,11H2,1-3H3
• InChIKey: UZYXQSPIILAWPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-N-[2-(pyridin-2-yl)ethyl]quinoline-3-carboxamide
• IUPAC传统名: N,2,6-trimethyl-N-[2-(pyridin-2-yl)ethyl]quinoline-3-carboxamide
• 别名: N,2,6-trimethyl-N-[2-(2-pyridinyl)ethyl]-3-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8395813
• LogD (pH = 7.4): 2.8981876
• Log P: 2.89897
• 摩尔折射率: 95.1167 cm^3
• 极化性: 37.56046 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.83
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4