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

• ChemBase编号: 754976
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H18N4O3/c1-9-6-10(2)19-17(23)15(9)16(22)18-8-14-20-12-5-4-11(24-3)7-13(12)21-14/h4-7H,8H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: RDWVBOLIBUQXST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.879707
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.1766915
• LogD (pH = 7.4): 0.38877922
• Log P: 0.3924989
• 摩尔折射率: 90.2529 cm^3
• 极化性: 34.937927 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.26
• LOG S: -2.66
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 4