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

• ChemBase编号: 677782
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: N1(C(=O)CC(C(=O)N(CCc2nc3c([nH]2)ccc(c3)Cl)C)C1)C1CC1
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCN(C(=O)C1CC(=O)N(C1)C1CC1)C
• InChI: InChI=1S/C18H21ClN4O2/c1-22(18(25)11-8-17(24)23(10-11)13-3-4-13)7-6-16-20-14-5-2-12(19)9-15(14)21-16/h2,5,9,11,13H,3-4,6-8,10H2,1H3,(H,20,21)
• InChIKey: IHQFQSXNNCWAMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.704361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9015563
• LogD (pH = 7.4): 1.0513053
• Log P: 1.053648
• 摩尔折射率: 94.4216 cm^3
• 极化性: 37.739536 Å^3
• 极化表面积: 69.3 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: 0.93
• LOG S: -2.62
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5