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

• ChemBase编号: 839411
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1nc2c(n1C)cccc2)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H28N4O2/c1-20(2,3)24-13-14(12-18(24)25)19(26)21-11-7-10-17-22-15-8-5-6-9-16(15)23(17)4/h5-6,8-9,14H,7,10-13H2,1-4H3,(H,21,26)
• InChIKey: LJWFCZWHFMLVFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.835452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1424564
• LogD (pH = 7.4): 1.323722
• Log P: 1.3266596
• 摩尔折射率: 100.9662 cm^3
• 极化性: 40.19027 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.25
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6