N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 741092
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1nc([nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C19H25N3O3/c1-14-16(21-17(20-14)15-6-4-3-5-7-15)18(24)22(2)12-19(13-23)8-10-25-11-9-19/h3-7,23H,8-13H2,1-2H3,(H,20,21)
• InChIKey: VIDZVHLZQCZBRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.579454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2757667
• LogD (pH = 7.4): 1.281636
• Log P: 1.2819667
• 摩尔折射率: 107.2302 cm^3
• 极化性: 37.329056 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.64
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5