1-cyclopentyl-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 701952
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)C1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-23-17-9-5-4-8-16(17)22-18(23)10-11-21-20(26)14-12-19(25)24(13-14)15-6-2-3-7-15/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3,(H,21,26)
• InChIKey: PPFIUNJEOJNSAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.729129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1635084
• LogD (pH = 7.4): 1.3359795
• Log P: 1.3387406
• 摩尔折射率: 98.8188 cm^3
• 极化性: 39.460163 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.75
• LOG S: -3.28
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5