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

• ChemBase编号: 328908
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: c1(c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCc1ccc(cc1)C)C(=O)N(C(C)C)C
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCc2ccc(cc2)C)c(=O)c(c1)C(=O)N(C(C)C)C
• InChI: InChI=1S/C27H31N3O4/c1-18(2)29(4)27(33)24-17-30(15-21-7-6-8-22(13-21)34-5)16-23(25(24)31)26(32)28-14-20-11-9-19(3)10-12-20/h6-13,16-18H,14-15H2,1-5H3,(H,28,32)
• InChIKey: PZCVVCXSGULSAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.031467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4665077
• LogD (pH = 7.4): 3.4665082
• Log P: 3.4665082
• 摩尔折射率: 133.2912 cm^3
• 极化性: 50.55314 Å^3
• 极化表面积: 78.95 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: 1.81
• LOG S: -6.42
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6