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

• ChemBase编号: 329314
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NCc1nc2c([nH]1)ccc(c2)OC
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C19H22N4O3/c1-5-16-11(2)8-13(19(25)23(16)3)18(24)20-10-17-21-14-7-6-12(26-4)9-15(14)22-17/h6-9H,5,10H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: BMADXBGFMFSNBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.783543
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85108316
• LogD (pH = 7.4): 1.1333889
• Log P: 1.1386974
• 摩尔折射率: 99.6736 cm^3
• 极化性: 38.618492 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.71
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 5