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

• ChemBase编号: 601871
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c2cc(C(=O)N(CCOc3cc(ccc3)C)CC)ccc2)cnnc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)n1cnnc1)CCOc1cccc(c1)C
• InChI: InChI=1S/C20H22N4O2/c1-3-23(10-11-26-19-9-4-6-16(2)12-19)20(25)17-7-5-8-18(13-17)24-14-21-22-15-24/h4-9,12-15H,3,10-11H2,1-2H3
• InChIKey: LZJWLBWNUWDDDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5880942
• LogD (pH = 7.4): 2.5882282
• Log P: 2.5882301
• 摩尔折射率: 113.4364 cm^3
• 极化性: 38.766834 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.85
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7