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

• ChemBase编号: 664743
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)Cn1c(=O)cccc1
• Canonical SMILES: O=C(Cn1ccccc1=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H16N4O2/c21-15(11-20-10-4-3-7-16(20)22)17-9-8-14-18-12-5-1-2-6-13(12)19-14/h1-7,10H,8-9,11H2,(H,17,21)(H,18,19)
• InChIKey: OADOYQSRTRSMCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.80568
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22945735
• LogD (pH = 7.4): 0.45231935
• Log P: 0.45616522
• 摩尔折射率: 83.295 cm^3
• 极化性: 32.420177 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.3
• LOG S: -2.93
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5