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

• ChemBase编号: 458484
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: c1(c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCc1ccc(cc1)C)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCc2ccc(cc2)C)c(=O)c(c1)C(=O)NC1CC1
• InChI: InChI=1S/C26H27N3O4/c1-17-6-8-18(9-7-17)13-27-25(31)22-15-29(14-19-4-3-5-21(12-19)33-2)16-23(24(22)30)26(32)28-20-10-11-20/h3-9,12,15-16,20H,10-11,13-14H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: PBMPKFSYBHVKKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.57578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9350133
• LogD (pH = 7.4): 2.9350135
• Log P: 2.9350135
• 摩尔折射率: 126.4383 cm^3
• 极化性: 47.985622 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -6.96
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7