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

• ChemBase编号: 854646
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(N(C(c1ccc(cc1)OC)C)C)c1cc(n2cnnc2)ccc1
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)c1cccc(c1)n1cnnc1)C)C
• InChI: InChI=1S/C19H20N4O2/c1-14(15-7-9-18(25-3)10-8-15)22(2)19(24)16-5-4-6-17(11-16)23-12-20-21-13-23/h4-14H,1-3H3
• InChIKey: NQHWRCMPDMBVLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.0

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.057192
• LogD (pH = 7.4): 2.0573263
• Log P: 2.057328
• 摩尔折射率: 108.589 cm^3
• 极化性: 36.99674 Å^3
• 极化表面积: 60.25 Å^2