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

• ChemBase编号: 479832
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nc3c([nH]2)ccc(c3)Cl)C)C1)C1CC1
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)C1CC(=O)N(C1)C1CC1)C
• InChI: InChI=1S/C17H19ClN4O2/c1-21(9-15-19-13-5-2-11(18)7-14(13)20-15)17(24)10-6-16(23)22(8-10)12-3-4-12/h2,5,7,10,12H,3-4,6,8-9H2,1H3,(H,19,20)
• InChIKey: IUPMJMKOSRXFHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.368141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73665774
• LogD (pH = 7.4): 0.81548154
• Log P: 0.81663525
• 摩尔折射率: 89.7222 cm^3
• 极化性: 35.90176 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.35
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4