1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(oxan-4-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 392498
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n1(c(nc(n1)Cn1ncnc1)C1CCOCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O1CCC(CC1)c1nc(nn1c1ccc2c(c1)OCCO2)Cn1cncn1
• InChI: InChI=1S/C18H20N6O3/c1-2-15-16(27-8-7-26-15)9-14(1)24-18(13-3-5-25-6-4-13)21-17(22-24)10-23-12-19-11-20-23/h1-2,9,11-13H,3-8,10H2
• InChIKey: FSBXONVDIKJNFH-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-4-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(oxan-4-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(tetrahydro-2H-pyran-4-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0540987
• LogD (pH = 7.4): 1.0543567
• Log P: 1.0543599
• 摩尔折射率: 109.9434 cm^3
• 极化性: 37.250343 Å^3
• 极化表面积: 89.11 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: 7
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.5
• 极化表面积: 89.11 Å^2
• 可自由旋转的化学键: 4