N-(3-hydroxy-3-phenylpropyl)-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-methylpropanamide

• ChemBase编号: 481695
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N(CCC(c1ccccc1)O)C)cccc2
• InChI: InChI=1S/C21H25N3O3/c1-23(13-11-19(26)16-7-3-2-4-8-16)21(27)12-14-24-18-10-6-5-9-17(18)22-20(24)15-25/h2-10,19,25-26H,11-15H2,1H3
• InChIKey: UXCCFAIJNAPDST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-methylpropanamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-N-methylpropanamide
• 别名: 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-(3-hydroxy-3-phenylpropyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.846792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2485036
• LogD (pH = 7.4): 1.2978303
• Log P: 1.2985002
• 摩尔折射率: 103.8482 cm^3
• 极化性: 41.41283 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.48
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 8