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

• ChemBase编号: 369225
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nc3c([nH]2)ccc(c3)Cl)C)C1)C(C)(C)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)C1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C18H23ClN4O2/c1-18(2,3)23-9-11(7-16(23)24)17(25)22(4)10-15-20-13-6-5-12(19)8-14(13)21-15/h5-6,8,11H,7,9-10H2,1-4H3,(H,20,21)
• InChIKey: UFVAIZVWWCNDTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-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): 1.3250529
• LogD (pH = 7.4): 1.4038767
• Log P: 1.4050304
• 摩尔折射率: 96.3166 cm^3
• 极化性: 38.461647 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: 1.59
• LOG S: -3.2
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4