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

• ChemBase编号: 389897
• 分子式: C26H27ClN4O3
• 平均质量: 478.97058
• 单一同位素质量: 478.17716842
• SMILES: c1(c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: COCc1c(C(=O)NC(c2nc3c([nH]2)cccc3)C)c(=O)cc(n1CCc1cccc(c1)Cl)C
• InChI: InChI=1S/C26H27ClN4O3/c1-16-13-23(32)24(22(15-34-3)31(16)12-11-18-7-6-8-19(27)14-18)26(33)28-17(2)25-29-20-9-4-5-10-21(20)30-25/h4-10,13-14,17H,11-12,15H2,1-3H3,(H,28,33)(H,29,30)
• InChIKey: FTNLUISJAGQHEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.3483715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.821426
• LogD (pH = 7.4): 3.9293528
• Log P: 3.930979
• 摩尔折射率: 135.1538 cm^3
• 极化性: 51.857136 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 2.82
• LOG S: -6.79
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 7