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

• ChemBase编号: 533710
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: c1(c(n(c(cc1=O)C)CC1OCCC1)CCc1ccccc1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c(=O)cc(n(c1CCc1ccccc1)CC1CCCO1)C)CC=C
• InChI: InChI=1S/C26H32N2O3/c1-4-15-27(16-5-2)26(30)25-23(14-13-21-10-7-6-8-11-21)28(20(3)18-24(25)29)19-22-12-9-17-31-22/h4-8,10-11,18,22H,1-2,9,12-17,19H2,3H3
• InChIKey: PKBHVQWZDLNQIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2705793
• LogD (pH = 7.4): 4.2705812
• Log P: 4.2705812
• 摩尔折射率: 128.0393 cm^3
• 极化性: 47.775032 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.79
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 10