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

• ChemBase编号: 504419
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: N1(C(=O)CC(C(=O)N(CCc2nc3c([nH]2)ccc(c3)F)C)C1)C(C)(C)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(C(=O)C1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C19H25FN4O2/c1-19(2,3)24-11-12(9-17(24)25)18(26)23(4)8-7-16-21-14-6-5-13(20)10-15(14)22-16/h5-6,10,12H,7-9,11H2,1-4H3,(H,21,22)
• InChIKey: PIDDSCDMAFBIHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.882206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9506487
• LogD (pH = 7.4): 1.1767825
• Log P: 1.1807003
• 摩尔折射率: 96.4276 cm^3
• 极化性: 38.093594 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: 1.5
• LOG S: -3.11
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5