N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 359865
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C26H28N4O3/c1-16-15-22(31)24(18(3)30(16)14-13-19-9-5-8-12-23(19)33-4)26(32)27-17(2)25-28-20-10-6-7-11-21(20)29-25/h5-12,15,17H,13-14H2,1-4H3,(H,27,32)(H,28,29)
• InChIKey: CMHSKNYVINJPTK-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-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxopyridine-3-carboxamide
• 别名: N-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.383994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4634936
• LogD (pH = 7.4): 3.5714238
• Log P: 3.5730467
• 摩尔折射率: 130.5173 cm^3
• 极化性: 49.987774 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -6.84
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 6