4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4H-1,2,4-triazole

• ChemBase编号: 331877
• 分子式: C11H11N3O
• 平均质量: 201.22454
• 单一同位素质量: 201.09021199
• SMILES: n1(c2cc3c(OC(C3)C)cc2)cnnc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)n1cnnc1
• InChI: InChI=1S/C11H11N3O/c1-8-4-9-5-10(2-3-11(9)15-8)14-6-12-13-7-14/h2-3,5-8H,4H2,1H3
• InChIKey: IQEPMDXORSRVMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4H-1,2,4-triazole
• IUPAC传统名: 4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2,4-triazole
• 别名: 4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0746151
• LogD (pH = 7.4): 1.0747492
• Log P: 1.0747509
• 摩尔折射率: 68.4142 cm^3
• 极化性: 21.920374 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.79
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 1