N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 755381
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)C1CN(C(=O)C1)C(C)C
• Canonical SMILES: CCn1c(CCNC(=O)C2CC(=O)N(C2)C(C)C)nc2c1cccc2
• InChI: InChI=1S/C19H26N4O2/c1-4-22-16-8-6-5-7-15(16)21-17(22)9-10-20-19(25)14-11-18(24)23(12-14)13(2)3/h5-8,13-14H,4,9-12H2,1-3H3,(H,20,25)
• InChIKey: CKGNELDFUQOHSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.780482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9471422
• LogD (pH = 7.4): 1.1116254
• Log P: 1.1142297
• 摩尔折射率: 96.3216 cm^3
• 极化性: 38.347435 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.12
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6