N-(3-hydroxy-3-phenylpropyl)-N,4-dimethyl-1H-imidazole-5-carboxamide

• ChemBase编号: 656879
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(C(=O)N(CCC(c2ccccc2)O)C)c(nc[nH]1)C
• Canonical SMILES: CN(C(=O)c1[nH]cnc1C)CCC(c1ccccc1)O
• InChI: InChI=1S/C15H19N3O2/c1-11-14(17-10-16-11)15(20)18(2)9-8-13(19)12-6-4-3-5-7-12/h3-7,10,13,19H,8-9H2,1-2H3,(H,16,17)
• InChIKey: WAQRLQFMLLXAIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N,4-dimethyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N,5-dimethyl-3H-imidazole-4-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N,4-dimethyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.929564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22613324
• LogD (pH = 7.4): 0.35611507
• Log P: 0.35823742
• 摩尔折射率: 77.7941 cm^3
• 极化性: 29.326874 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 0.78
• LOG S: -1.86
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5