2,8-dimethyl-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 517220
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: c1(C(=O)N(Cc2ncccc2)CC=C)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: C=CCN(C(=O)c1cc(C)nc2c1cccc2C)Cc1ccccn1
• InChI: InChI=1S/C21H21N3O/c1-4-12-24(14-17-9-5-6-11-22-17)21(25)19-13-16(3)23-20-15(2)8-7-10-18(19)20/h4-11,13H,1,12,14H2,2-3H3
• InChIKey: AKSBOLXCRVQMMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
• 别名: N-allyl-2,8-dimethyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.371846
• LogD (pH = 7.4): 3.392933
• Log P: 3.3932068
• 摩尔折射率: 99.58 cm^3
• 极化性: 39.173683 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: 3.35
• LOG S: -3.18
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5