N-ethyl-5-methoxy-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 685440
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)CC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1[nH]cc(c(=O)c1)OC)CC
• InChI: InChI=1S/C19H22N4O4/c1-4-23(19(25)15-10-16(24)17(27-3)11-20-15)8-7-18-21-13-6-5-12(26-2)9-14(13)22-18/h5-6,9-11H,4,7-8H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: BJAVSABDDUCVQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-methoxy-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-ethyl-5-methoxy-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-ethyl-5-methoxy-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.24809
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.47096348
• LogD (pH = 7.4): 0.9111857
• Log P: 0.9278379
• 摩尔折射率: 102.0172 cm^3
• 极化性: 39.320255 Å^3
• 极化表面积: 96.55 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: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.29
• 极化表面积: 100.31 Å^2
• 可自由旋转的化学键: 7