2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide

• ChemBase编号: 367926
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)Cn1c(=O)c(ccc1)OC)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C18H20N4O3/c1-20(11-16-19-13-7-4-5-8-14(13)21(16)2)17(23)12-22-10-6-9-15(25-3)18(22)24/h4-10H,11-12H2,1-3H3
• InChIKey: HOCKMPRYAHUPRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.249386
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43919158
• LogD (pH = 7.4): 0.53118706
• Log P: 0.53250766
• 摩尔折射率: 95.1076 cm^3
• 极化性: 36.715748 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.38
• LOG S: -2.86
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 5