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

• ChemBase编号: 357920
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)c2ccccc2c2n[nH]cn2)C)ccc1OC
• InChI: InChI=1S/C20H22N4O3/c1-24(11-10-14-8-9-17(26-2)18(12-14)27-3)20(25)16-7-5-4-6-15(16)19-21-13-22-23-19/h4-9,12-13H,10-11H2,1-3H3,(H,21,22,23)
• InChIKey: BLBZKAKKDLDKIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.824512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8196237
• LogD (pH = 7.4): 2.8041253
• Log P: 2.8198643
• 摩尔折射率: 115.4964 cm^3
• 极化性: 39.519928 Å^3
• 极化表面积: 80.34 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: 1
• Log P: 1.31
• LOG S: -2.99
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7