N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 618438
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)COc1c(c(ccc1C)C)C
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H20N4O3/c1-9-4-5-10(2)14(11(9)3)22-8-13(20)16-7-6-12-17-15(21)19-18-12/h4-5H,6-8H2,1-3H3,(H,16,20)(H2,17,18,19,21)
• InChIKey: SRXCFQBJZSABSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 8.554799
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.628685
• LogD (pH = 7.4): 1.6019285
• Log P: 1.6290388
• 摩尔折射率: 81.7542 cm^3
• 极化性: 30.9485 Å^3
• 极化表面积: 91.82 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: 3
• Log P: 1.34
• LOG S: -2.56
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 6