1-[(3-methoxyphenyl)methyl]-N3-[(4-methylphenyl)methyl]-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 484072
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCc1ccc(cc1)C)C(=O)NC(C)C
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCc2ccc(cc2)C)c(=O)c(c1)C(=O)NC(C)C
• InChI: InChI=1S/C26H29N3O4/c1-17(2)28-26(32)23-16-29(14-20-6-5-7-21(12-20)33-4)15-22(24(23)30)25(31)27-13-19-10-8-18(3)9-11-19/h5-12,15-17H,13-14H2,1-4H3,(H,27,31)(H,28,32)
• InChIKey: KGANIAHCJYUUOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N3-[(4-methylphenyl)methyl]-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-isopropyl-1-[(3-methoxyphenyl)methyl]-N5-[(4-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-isopropyl-1-(3-methoxybenzyl)-N'-(4-methylbenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -6.96
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.12

JChem

• 摩尔折射率: 128.3945 cm^3
• 极化性: 48.712204 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.659009
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2428317
• LogD (pH = 7.4): 3.242832
• Log P: 3.242832