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

• ChemBase编号: 682794
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nc3c([nH]2)ccc(c3)Cl)C)C1)C(C)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)C1CC(=O)N(C1)C(C)C)C
• InChI: InChI=1S/C17H21ClN4O2/c1-10(2)22-8-11(6-16(22)23)17(24)21(3)9-15-19-13-5-4-12(18)7-14(13)20-15/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,19,20)
• InChIKey: IAMYZMRBUMKMEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-isopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-1-isopropyl-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): 1.0444762
• LogD (pH = 7.4): 1.1233
• Log P: 1.1244537
• 摩尔折射率: 91.6784 cm^3
• 极化性: 36.623657 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: 1.24
• LOG S: -2.8
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4