1-cyclopentyl-N3-methyl-N5-[(2-methylphenyl)methyl]-N3-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 601002
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1c(C)cccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1C)C1CCCC1)C)C
• InChI: InChI=1S/C25H33N3O3/c1-17(2)14-27(4)25(31)22-16-28(20-11-7-8-12-20)15-21(23(22)29)24(30)26-13-19-10-6-5-9-18(19)3/h5-6,9-10,15-17,20H,7-8,11-14H2,1-4H3,(H,26,30)
• InChIKey: YWHXGDJQCCNAOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.353296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7253275
• LogD (pH = 7.4): 3.7253282
• Log P: 3.7253282
• 摩尔折射率: 123.2054 cm^3
• 极化性: 46.923347 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -6.52
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6