4-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 750106
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)c1cc(c(C(=O)N)cc1)N1CCCC1
• Canonical SMILES: NC(=O)c1ccc(cc1N1CCCC1)n1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H28N4O2/c1-21(2)14-15(7-12-27-21)20-23-8-11-25(20)16-5-6-17(19(22)26)18(13-16)24-9-3-4-10-24/h5-6,8,11,13,15H,3-4,7,9-10,12,14H2,1-2H3,(H2,22,26)
• InChIKey: QLWCDTAFTLZTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: 4-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]-2-(pyrrolidin-1-yl)benzamide
• 别名: 4-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]-2-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.373489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4953142
• LogD (pH = 7.4): 2.2749906
• Log P: 2.3421142
• 摩尔折射率: 117.3028 cm^3
• 极化性: 40.797653 Å^3
• 极化表面积: 73.38 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: 1.96
• LOG S: -3.56
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 4