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

• ChemBase编号: 391135
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)COc1ccc(cc1)C)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1c(=O)cc(n(c1COc1ccc(cc1)C)Cc1ccccn1)C)C
• InChI: InChI=1S/C25H29N3O4/c1-17-8-10-21(11-9-17)32-16-22-24(25(30)27-18(2)15-31-4)23(29)13-19(3)28(22)14-20-7-5-6-12-26-20/h5-13,18H,14-16H2,1-4H3,(H,27,30)
• InChIKey: LTZNWGBQMFMTPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.849068
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8060892
• LogD (pH = 7.4): 2.8232331
• Log P: 2.8234568
• 摩尔折射率: 125.5831 cm^3
• 极化性: 47.302067 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -5.01
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 8