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

• ChemBase编号: 707142
• 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)NCc1ncccc1
• Canonical SMILES: COCc1c(C(=O)NCc2ccccn2)c(=O)cc(n1CCCc1ccccc1)C
• InChI: InChI=1S/C24H27N3O3/c1-18-15-22(28)23(24(29)26-16-20-12-6-7-13-25-20)21(17-30-2)27(18)14-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-13,15H,8,11,14,16-17H2,1-2H3,(H,26,29)
• InChIKey: BNAOENXJLWUTRU-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-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-N-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.451097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.689144
• LogD (pH = 7.4): 2.706882
• Log P: 2.7071137
• 摩尔折射率: 119.5395 cm^3
• 极化性: 44.782776 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: -5.61
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8