1-[2-(2-chlorophenyl)ethyl]-N-[2-(1H-imidazol-1-yl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 704140
• 分子式: C22H25ClN4O3
• 平均质量: 428.9119
• 单一同位素质量: 428.16151836
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)NCCn1cncc1
• Canonical SMILES: COCc1c(C(=O)NCCn2cncc2)c(=O)cc(n1CCc1ccccc1Cl)C
• InChI: InChI=1S/C22H25ClN4O3/c1-16-13-20(28)21(22(29)25-9-12-26-11-8-24-15-26)19(14-30-2)27(16)10-7-17-5-3-4-6-18(17)23/h3-6,8,11,13,15H,7,9-10,12,14H2,1-2H3,(H,25,29)
• InChIKey: FNSCIYQIJUUWPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chlorophenyl)ethyl]-N-[2-(1H-imidazol-1-yl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(2-chlorophenyl)ethyl]-N-[2-(imidazol-1-yl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxopyridine-3-carboxamide
• 别名: 1-[2-(2-chlorophenyl)ethyl]-N-[2-(1H-imidazol-1-yl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.506211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6535212
• LogD (pH = 7.4): 2.1178577
• Log P: 2.185244
• 摩尔折射率: 119.7503 cm^3
• 极化性: 44.387886 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -4.51
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 8