N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 411539
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(cnnc1)c1ccc(C(=O)N(CC(c2cc(O)ccc2)O)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)n1cnnc1)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C19H20N4O3/c1-2-22(11-18(25)15-4-3-5-17(24)10-15)19(26)14-6-8-16(9-7-14)23-12-20-21-13-23/h3-10,12-13,18,24-25H,2,11H2,1H3
• InChIKey: FHMYWAXBIDMPAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.361598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2211366
• LogD (pH = 7.4): 1.2166396
• Log P: 1.2213318
• 摩尔折射率: 110.399 cm^3
• 极化性: 37.547306 Å^3
• 极化表面积: 91.48 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: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.66
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 6