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

• ChemBase编号: 314964
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)c1cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1[nH]c(=O)cc(c1)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H18N4O2/c1-2-12-9-11(10-16(22)19-12)17(23)18-8-7-15-20-13-5-3-4-6-14(13)21-15/h3-6,9-10H,2,7-8H2,1H3,(H,18,23)(H,19,22)(H,20,21)
• InChIKey: BCDWEXSEOSJGSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.882824
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.68744653
• LogD (pH = 7.4): 0.91019756
• Log P: 0.9141548
• 摩尔折射率: 88.656 cm^3
• 极化性: 34.262608 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 0.95
• LOG S: -2.27
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5