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

• ChemBase编号: 593173
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c2cc(C(=O)N(Cc3cc(c(cc3)OC)OCC)C)ccc2)cnnc1
• Canonical SMILES: CCOc1cc(ccc1OC)CN(C(=O)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C20H22N4O3/c1-4-27-19-10-15(8-9-18(19)26-3)12-23(2)20(25)16-6-5-7-17(11-16)24-13-21-22-14-24/h5-11,13-14H,4,12H2,1-3H3
• InChIKey: ABQKDMQXMYMAAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8397537
• LogD (pH = 7.4): 1.8398879
• Log P: 1.8398896
• 摩尔折射率: 115.382 cm^3
• 极化性: 39.517876 Å^3
• 极化表面积: 69.48 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: 0
• Log P: 1.59
• LOG S: -3.23
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7