4-{[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]methyl}-N-methylbenzamide

• ChemBase编号: 347063
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)Cc1ccc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(cc1)Cn1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H25N3O2/c1-19(2)12-16(8-11-24-19)17-21-9-10-22(17)13-14-4-6-15(7-5-14)18(23)20-3/h4-7,9-10,16H,8,11-13H2,1-3H3,(H,20,23)
• InChIKey: ABZISFAOEQTAPR-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]methyl}-N-methylbenzamide
• IUPAC传统名: 4-{[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]methyl}-N-methylbenzamide
• 别名: 4-{[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]methyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.037331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1772702
• LogD (pH = 7.4): 1.995325
• Log P: 2.1184635
• 摩尔折射率: 94.7456 cm^3
• 极化性: 35.94457 Å^3
• 极化表面积: 56.15 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: 1.48
• LOG S: -2.85
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4