N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 325651
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c([nH]c2c1c(ccc2)C)CCNC(=O)CN1CCCC1
• Canonical SMILES: O=C(CN1CCCC1)NCCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C16H22N4O/c1-12-5-4-6-13-16(12)19-14(18-13)7-8-17-15(21)11-20-9-2-3-10-20/h4-6H,2-3,7-11H2,1H3,(H,17,21)(H,18,19)
• InChIKey: YOHDYOOWNBFDPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.31493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.396144
• LogD (pH = 7.4): 0.64519876
• Log P: 1.3250155
• 摩尔折射率: 82.9233 cm^3
• 极化性: 33.15652 Å^3
• 极化表面积: 61.02 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: 2.19
• LOG S: -3.16
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5