N-(3-methoxypropyl)-6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 839404
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCCCOC)Cc1c(C)cccc1
• Canonical SMILES: COCCCNC(=O)c1c(=O)cc(n(c1Cc1ccccc1C)Cc1ccccn1)C
• InChI: InChI=1S/C25H29N3O3/c1-18-9-4-5-10-20(18)16-22-24(25(30)27-13-8-14-31-3)23(29)15-19(2)28(22)17-21-11-6-7-12-26-21/h4-7,9-12,15H,8,13-14,16-17H2,1-3H3,(H,27,30)
• InChIKey: LWPMOXQBTOEDGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.261628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8185573
• LogD (pH = 7.4): 2.8357027
• Log P: 2.835926
• 摩尔折射率: 124.8451 cm^3
• 极化性: 46.62259 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: 1.49
• LOG S: -5.88
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8