2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 490151
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(c(n(c(cc1=O)C)CCCc1ccccc1)COC)C(=O)NCc1ccncc1
• Canonical SMILES: COCc1n(CCCc2ccccc2)c(C)cc(=O)c1C(=O)NCc1ccncc1
• InChI: InChI=1S/C24H27N3O3/c1-18-15-22(28)23(24(29)26-16-20-10-12-25-13-11-20)21(17-30-2)27(18)14-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-13,15H,6,9,14,16-17H2,1-2H3,(H,26,29)
• InChIKey: UYDSLATTZBPOGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: 2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-N-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.942048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5159576
• LogD (pH = 7.4): 2.6240208
• Log P: 2.6256418
• 摩尔折射率: 120.0617 cm^3
• 极化性: 44.78167 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.95
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8