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

• ChemBase编号: 569176
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1(c(ncn1)COCC1OCCCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: C1CCC(OC1)COCc1ncnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H21N3O4/c1-2-6-22-14(3-1)10-21-11-17-18-12-19-20(17)13-4-5-15-16(9-13)24-8-7-23-15/h4-5,9,12,14H,1-3,6-8,10-11H2
• InChIKey: MUFAOFJAYAXQDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6977683
• LogD (pH = 7.4): 1.697778
• Log P: 1.6977781
• 摩尔折射率: 88.301 cm^3
• 极化性: 34.396782 Å^3
• 极化表面积: 67.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.18
• 极化表面积: 67.63 Å^2
• 可自由旋转的化学键: 5