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

• ChemBase编号: 371535
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)NCCc2c(c(OC)ccc2)OC)cc1
• Canonical SMILES: COc1c(CCNC(=O)c2ccc(cc2)c2n[nH]cn2)cccc1OC
• InChI: InChI=1S/C19H20N4O3/c1-25-16-5-3-4-13(17(16)26-2)10-11-20-19(24)15-8-6-14(7-9-15)18-21-12-22-23-18/h3-9,12H,10-11H2,1-2H3,(H,20,24)(H,21,22,23)
• InChIKey: DQUAZLXUMPZKNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4455805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5841868
• LogD (pH = 7.4): 2.5804565
• Log P: 2.5842774
• 摩尔折射率: 110.5997 cm^3
• 极化性: 37.675106 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.93
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7