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

• ChemBase编号: 492914
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccncc1)Cc1c(C)cccc1)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1c(=O)cc(n(c1Cc1ccccc1C)Cc1ccncc1)C)C
• InChI: InChI=1S/C25H29N3O3/c1-17-7-5-6-8-21(17)14-22-24(25(30)27-18(2)16-31-4)23(29)13-19(3)28(22)15-20-9-11-26-12-10-20/h5-13,18H,14-16H2,1-4H3,(H,27,30)
• InChIKey: XKFXFUQLCTWWHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.208886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.088878
• LogD (pH = 7.4): 3.1107812
• Log P: 3.1110694
• 摩尔折射率: 124.9207 cm^3
• 极化性: 46.621468 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 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: -3.85
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7