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

• ChemBase编号: 523603
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)CC(C(=O)N(CCc2nc3c([nH]2)ccc(c3)OC)C)C1)C(C)(C)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)C1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C20H28N4O3/c1-20(2,3)24-12-13(10-18(24)25)19(26)23(4)9-8-17-21-15-7-6-14(27-5)11-16(15)22-17/h6-7,11,13H,8-10,12H2,1-5H3,(H,21,22)
• InChIKey: VFIXCXHIBJMWNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.138749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4235218
• LogD (pH = 7.4): 0.869494
• Log P: 0.8803271
• 摩尔折射率: 102.6744 cm^3
• 极化性: 40.9442 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.38
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6