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

• ChemBase编号: 497093
• 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)NCc1cnccc1
• Canonical SMILES: COCc1c(C(=O)NCc2cccnc2)c(=O)cc(n1CCCc1ccccc1)C
• InChI: InChI=1S/C24H27N3O3/c1-18-14-22(28)23(24(29)26-16-20-10-6-12-25-15-20)21(17-30-2)27(18)13-7-11-19-8-4-3-5-9-19/h3-6,8-10,12,14-15H,7,11,13,16-17H2,1-2H3,(H,26,29)
• InChIKey: SBJHHMWLLZGSHN-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-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• 别名: 2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-N-(3-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.941595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5531135
• LogD (pH = 7.4): 2.624628
• Log P: 2.6256418
• 摩尔折射率: 120.0617 cm^3
• 极化性: 44.781925 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