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

• ChemBase编号: 589380
• 分子式: C25H32ClN3O3
• 平均质量: 457.99288
• 单一同位素质量: 457.21321958
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCc1ccc(Cl)cc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCCc1ccc(cc1)Cl)C1CCCC1)C)C
• InChI: InChI=1S/C25H32ClN3O3/c1-17(2)14-28(3)25(32)22-16-29(20-6-4-5-7-20)15-21(23(22)30)24(31)27-13-12-18-8-10-19(26)11-9-18/h8-11,15-17,20H,4-7,12-14H2,1-3H3,(H,27,31)
• InChIKey: XNCZYEVIZQDBFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.840398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.104612
• LogD (pH = 7.4): 4.104613
• Log P: 4.104613
• 摩尔折射率: 127.724 cm^3
• 极化性: 48.874905 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -7.44
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 7