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

• ChemBase编号: 572444
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc2c(n1C)cccc2)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H26N4O2/c1-19(2,3)23-12-13(11-17(23)24)18(25)20-10-9-16-21-14-7-5-6-8-15(14)22(16)4/h5-8,13H,9-12H2,1-4H3,(H,20,25)
• InChIKey: WNQUWUGFOWNYOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.781446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86276627
• LogD (pH = 7.4): 1.0352373
• Log P: 1.0379984
• 摩尔折射率: 96.2112 cm^3
• 极化性: 38.34756 Å^3
• 极化表面积: 67.23 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: 1.48
• LOG S: -2.96
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5