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

• ChemBase编号: 444245
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(c2cc(C(=O)N(CCC(c3ccccc3)O)C)ccc2)cnnc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)n1cnnc1)CCC(c1ccccc1)O
• InChI: InChI=1S/C19H20N4O2/c1-22(11-10-18(24)15-6-3-2-4-7-15)19(25)16-8-5-9-17(12-16)23-13-20-21-14-23/h2-9,12-14,18,24H,10-11H2,1H3
• InChIKey: QDWUNAMSUYPOHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

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

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.442646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2279131
• LogD (pH = 7.4): 1.2280473
• Log P: 1.228049
• 摩尔折射率: 108.5349 cm^3
• 极化性: 36.93926 Å^3
• 极化表面积: 71.25 Å^2