5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-cyclopropyl-1H-1,2,4-triazole

• ChemBase编号: 766685
• 分子式: C14H14ClN3O2
• 平均质量: 291.73286
• 单一同位素质量: 291.07745438
• SMILES: n1c(n[nH]c1Cc1c(cc2c(c1)OCCO2)Cl)C1CC1
• Canonical SMILES: Clc1cc2OCCOc2cc1Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H14ClN3O2/c15-10-7-12-11(19-3-4-20-12)5-9(10)6-13-16-14(18-17-13)8-1-2-8/h5,7-8H,1-4,6H2,(H,16,17,18)
• InChIKey: FFUUGRBJTZSZFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-cyclopropyl-1H-1,2,4-triazole
• IUPAC传统名: 3-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-cyclopropyl-2H-1,2,4-triazole
• 别名: 5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-cyclopropyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.701698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8770335
• LogD (pH = 7.4): 2.8752754
• Log P: 2.877381
• 摩尔折射率: 75.8679 cm^3
• 极化性: 28.559807 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.92
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3