1-[2-(dimethylamino)ethyl]-N-(1-methoxypropan-2-yl)-6-methyl-4-oxo-2-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 361417
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(c(n(c(cc1=O)C)CCN(C)C)CCc1ccccc1)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1c(=O)cc(n(c1CCc1ccccc1)CCN(C)C)C)C
• InChI: InChI=1S/C23H33N3O3/c1-17(16-29-5)24-23(28)22-20(12-11-19-9-7-6-8-10-19)26(14-13-25(3)4)18(2)15-21(22)27/h6-10,15,17H,11-14,16H2,1-5H3,(H,24,28)
• InChIKey: ONEMNEAFFSNRLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-(1-methoxypropan-2-yl)-6-methyl-4-oxo-2-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-(1-methoxypropan-2-yl)-6-methyl-4-oxo-2-(2-phenylethyl)pyridine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-(2-methoxy-1-methylethyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.593211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06898175
• LogD (pH = 7.4): 1.8350905
• Log P: 2.5540607
• 摩尔折射率: 120.0439 cm^3
• 极化性: 44.98294 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.09
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 8