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

• ChemBase编号: 544695
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: c1(c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCc1ccc(cc1)C)C(=O)NCC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCc2ccc(cc2)C)c(=O)c(c1)C(=O)NCC1CC1
• InChI: InChI=1S/C27H29N3O4/c1-18-6-8-19(9-7-18)13-28-26(32)23-16-30(15-21-4-3-5-22(12-21)34-2)17-24(25(23)31)27(33)29-14-20-10-11-20/h3-9,12,16-17,20H,10-11,13-15H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: NYMOYEGENPCICM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.674697
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.250026
• LogD (pH = 7.4): 3.2500262
• Log P: 3.2500262
• 摩尔折射率: 131.1691 cm^3
• 极化性: 49.825897 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.25
• LOG S: -7.41
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8