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

• ChemBase编号: 445161
• 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)N(Cc2cc(c(cc2)OC)OC)C)cc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)c1ccc(cc1)c1n[nH]cn1)C
• InChI: InChI=1S/C19H20N4O3/c1-23(11-13-4-9-16(25-2)17(10-13)26-3)19(24)15-7-5-14(6-8-15)18-20-12-21-22-18/h4-10,12H,11H2,1-3H3,(H,20,21,22)
• InChIKey: JLROLPNOLSBWMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4405155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5454733
• LogD (pH = 7.4): 2.5416992
• Log P: 2.5455647
• 摩尔折射率: 110.7414 cm^3
• 极化性: 37.67275 Å^3
• 极化表面积: 80.34 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: 1
• Log P: 1.87
• LOG S: -3.37
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6