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

• ChemBase编号: 576866
• 分子式: C15H15F4N3O3
• 平均质量: 361.2915128
• 单一同位素质量: 361.10495424
• SMILES: n1(c(nc(n1)C)COCC(C(F)F)(F)F)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1nn(c(n1)COCC(C(F)F)(F)F)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H15F4N3O3/c1-9-20-13(7-23-8-15(18,19)14(16)17)22(21-9)10-2-3-11-12(6-10)25-5-4-24-11/h2-3,6,14H,4-5,7-8H2,1H3
• InChIKey: HOYRLMSKAUQYPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.315655
• LogD (pH = 7.4): 2.3156636
• Log P: 2.3156638
• 摩尔折射率: 79.2981 cm^3
• 极化性: 29.909117 Å^3
• 极化表面积: 58.4 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: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.23
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 6