N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-(1H-1,2,4-triazol-5-yl)benzamide

• ChemBase编号: 503664
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c([nH]nc1)c1cc(C(=O)N(CCOc2c(ccc(c2)C)C)C)ccc1
• Canonical SMILES: Cc1ccc(c(c1)OCCN(C(=O)c1cccc(c1)c1ncn[nH]1)C)C
• InChI: InChI=1S/C20H22N4O2/c1-14-7-8-15(2)18(11-14)26-10-9-24(3)20(25)17-6-4-5-16(12-17)19-21-13-22-23-19/h4-8,11-13H,9-10H2,1-3H3,(H,21,22,23)
• InChIKey: BPNJPHKAVVWMSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-(1H-1,2,4-triazol-5-yl)benzamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-(2H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-(1H-1,2,4-triazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.269194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5837283
• LogD (pH = 7.4): 3.530944
• Log P: 3.5845652
• 摩尔折射率: 113.5275 cm^3
• 极化性: 38.677223 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.85
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6