N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(1H-imidazol-2-yl)-N-methylbenzamide

• ChemBase编号: 477670
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CC(C1)CN(C(=O)c1cc(c2ncc[nH]2)ccc1)C)C(C)(C)C
• Canonical SMILES: O=C1CC(CN1C(C)(C)C)CN(C(=O)c1cccc(c1)c1ncc[nH]1)C
• InChI: InChI=1S/C20H26N4O2/c1-20(2,3)24-13-14(10-17(24)25)12-23(4)19(26)16-7-5-6-15(11-16)18-21-8-9-22-18/h5-9,11,14H,10,12-13H2,1-4H3,(H,21,22)
• InChIKey: VHGGQGIAQSKZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(1H-imidazol-2-yl)-N-methylbenzamide
• IUPAC传统名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(1H-imidazol-2-yl)-N-methylbenzamide
• 别名: N-[(1-tert-butyl-5-oxo-3-pyrrolidinyl)methyl]-3-(1H-imidazol-2-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.624153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69967043
• LogD (pH = 7.4): 1.3354883
• Log P: 1.3639929
• 摩尔折射率: 111.9866 cm^3
• 极化性: 39.132698 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: 0.43
• LOG S: -3.43
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5