N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase编号: 729679
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N(CCC(c2ccccc2)O)C)c(n2ncnc2)cccc1
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)c1ccccc1n1ncnc1)C
• InChI: InChI=1S/C19H20N4O2/c1-22(12-11-18(24)15-7-3-2-4-8-15)19(25)16-9-5-6-10-17(16)23-14-20-13-21-23/h2-10,13-14,18,24H,11-12H2,1H3
• InChIKey: DDUSYMASNNGRQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(1,2,4-triazol-1-yl)benzamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(1H-1,2,4-triazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8245386
• LogD (pH = 7.4): 1.8246337
• Log P: 1.824635
• 摩尔折射率: 97.9061 cm^3
• 极化性: 36.932674 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.4
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6