3-{2-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]phenyl}-N-methylpropanamide

• ChemBase编号: 708529
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)c1c(CCC(=O)NC)cccc1
• Canonical SMILES: CNC(=O)CCc1ccccc1n1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-20(2)14-16(10-13-25-20)19-22-11-12-23(19)17-7-5-4-6-15(17)8-9-18(24)21-3/h4-7,11-12,16H,8-10,13-14H2,1-3H3,(H,21,24)
• InChIKey: VAZFOLYLTYULKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]phenyl}-N-methylpropanamide
• IUPAC传统名: 3-{2-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]phenyl}-N-methylpropanamide
• 别名: 3-{2-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]phenyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.883368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.631251
• LogD (pH = 7.4): 2.409801
• Log P: 2.476683
• 摩尔折射率: 108.8823 cm^3
• 极化性: 38.764465 Å^3
• 极化表面积: 56.15 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: 2.28
• LOG S: -3.64
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5