N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 642854
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(cn(c(=O)cc1)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(=O)n(c1)C)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C19H22N4O3/c1-4-23(19(25)13-5-8-18(24)22(2)12-13)10-9-17-20-15-7-6-14(26-3)11-16(15)21-17/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,21)
• InChIKey: JSLRWHSMLJMFRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.138741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37924725
• LogD (pH = 7.4): 0.82521564
• Log P: 0.83604854
• 摩尔折射率: 99.3181 cm^3
• 极化性: 38.619358 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.82
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6