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

• ChemBase编号: 610150
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)c1[nH]c(=O)ccc1)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1cccc(=O)[nH]1)C
• InChI: InChI=1S/C17H18N4O3/c1-21(17(23)13-4-3-5-16(22)20-13)9-8-15-18-12-7-6-11(24-2)10-14(12)19-15/h3-7,10H,8-9H2,1-2H3,(H,18,19)(H,20,22)
• InChIKey: RDJYQYQANNMJIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.568228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.008698886
• LogD (pH = 7.4): 0.4347084
• Log P: 0.44813713
• 摩尔折射率: 90.9789 cm^3
• 极化性: 34.938274 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: 0.33
• LOG S: -3.17
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 5