2-{4-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]phenoxy}acetamide

• ChemBase编号: 516470
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(nc(n1)CCOC)c1ccc(OCC(=O)N)cc1)C1CCCCC1
• Canonical SMILES: COCCc1nn(c(n1)c1ccc(cc1)OCC(=O)N)C1CCCCC1
• InChI: InChI=1S/C19H26N4O3/c1-25-12-11-18-21-19(23(22-18)15-5-3-2-4-6-15)14-7-9-16(10-8-14)26-13-17(20)24/h7-10,15H,2-6,11-13H2,1H3,(H2,20,24)
• InChIKey: FWMKXRDWAMQCMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]phenoxy}acetamide
• IUPAC传统名: 2-{4-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenoxy}acetamide
• 别名: 2-{4-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.987071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4303355
• LogD (pH = 7.4): 2.4303927
• Log P: 2.4303935
• 摩尔折射率: 120.3985 cm^3
• 极化性: 38.470318 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.11
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 8