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

• ChemBase编号: 783723
• 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)CCc1ccccc1)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccncc1)C)C
• InChI: InChI=1S/C25H29N3O3/c1-18(17-31-3)27-25(30)24-22(10-9-20-7-5-4-6-8-20)28(19(2)15-23(24)29)16-21-11-13-26-14-12-21/h4-8,11-15,18H,9-10,16-17H2,1-3H3,(H,27,30)
• InChIKey: KIVJCMBOXCQBEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.239033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.020025
• LogD (pH = 7.4): 3.0419285
• Log P: 3.0422168
• 摩尔折射率: 124.4805 cm^3
• 极化性: 46.62351 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: 1.42
• LOG S: -4.72
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8