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

• ChemBase编号: 614209
• 分子式: C27H28ClN3O3
• 平均质量: 477.98252
• 单一同位素质量: 477.18191945
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC)C(=O)NC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NC(c1ccc(cc1)Cl)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C27H28ClN3O3/c1-2-29-26(33)22-16-31(21-10-6-7-11-21)17-23(25(22)32)27(34)30-24(18-8-4-3-5-9-18)19-12-14-20(28)15-13-19/h3-5,8-9,12-17,21,24H,2,6-7,10-11H2,1H3,(H,29,33)(H,30,34)
• InChIKey: MRVNXPRHYMNJCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 3.36
• LOG S: -8.48
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): 4.4890203
• LogD (pH = 7.4): 4.4890165
• Log P: 4.4890203
• 摩尔折射率: 133.3595 cm^3
• 极化性: 51.08911 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.382229
• 质子受体: 4
• 质子供体: 2