4-(2-methoxy-5-methylphenyl)-3-[(propan-2-yloxy)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 331432
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: n1(c(=O)[nH]nc1COC(C)C)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(COC(C)C)n[nH]c1=O)C
• InChI: InChI=1S/C14H19N3O3/c1-9(2)20-8-13-15-16-14(18)17(13)11-7-10(3)5-6-12(11)19-4/h5-7,9H,8H2,1-4H3,(H,16,18)
• InChIKey: BCMVGDDPXGVFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxy-5-methylphenyl)-3-[(propan-2-yloxy)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(isopropoxymethyl)-4-(2-methoxy-5-methylphenyl)-2H-1,2,4-triazol-3-one
• 别名: 5-(isopropoxymethyl)-4-(2-methoxy-5-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.7889385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2765813
• LogD (pH = 7.4): 2.260736
• Log P: 2.2767878
• 摩尔折射率: 74.9651 cm^3
• 极化性: 28.705929 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.41
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5