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

• ChemBase编号: 354688
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1ccc(cc1)OC)C(=O)N(CC(C)C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cn(cc(c1=O)C(=O)N(CC(C)C)C)C1CCCC1
• InChI: InChI=1S/C25H33N3O4/c1-17(2)14-27(3)25(31)22-16-28(19-7-5-6-8-19)15-21(23(22)29)24(30)26-13-18-9-11-20(32-4)12-10-18/h9-12,15-17,19H,5-8,13-14H2,1-4H3,(H,26,30)
• InChIKey: BFUMBIIDRKWSOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.149661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.054235
• LogD (pH = 7.4): 3.0542357
• Log P: 3.0542357
• 摩尔折射率: 124.6274 cm^3
• 极化性: 47.681885 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: 1.84
• LOG S: -5.93
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6