6-methyl-4-oxo-2-(2-phenylethyl)-N,N-bis(prop-2-en-1-yl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 619909
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)CC=C
• InChI: InChI=1S/C27H29N3O2/c1-4-17-29(18-5-2)27(32)26-24(15-14-22-11-7-6-8-12-22)30(21(3)19-25(26)31)20-23-13-9-10-16-28-23/h4-13,16,19H,1-2,14-15,17-18,20H2,3H3
• InChIKey: GMNVRPWSIQNQMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-2-(2-phenylethyl)-N,N-bis(prop-2-en-1-yl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-2-(2-phenylethyl)-N,N-bis(prop-2-en-1-yl)-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N,N-diallyl-6-methyl-4-oxo-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -4.61
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 10

JChem

• 质子供体: 0
• LogD (pH = 5.5): 4.422894
• LogD (pH = 7.4): 4.4400415
• Log P: 4.4402647
• 摩尔折射率: 131.7181 cm^3
• 极化性: 49.15385 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 4