5-{1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazol-1-yl]ethyl}-3-(2-methylpropyl)-1,2,4-oxadiazole

• ChemBase编号: 660762
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(nnc(c1)c1cc2c(OCCO2)cc1)C(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(n1nnc(c1)c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C18H21N5O3/c1-11(2)8-17-19-18(26-21-17)12(3)23-10-14(20-22-23)13-4-5-15-16(9-13)25-7-6-24-15/h4-5,9-12H,6-8H2,1-3H3
• InChIKey: NLCVBWIEPDIYHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazol-1-yl]ethyl}-3-(2-methylpropyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl}-3-(2-methylpropyl)-1,2,4-oxadiazole
• 别名: 5-{1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazol-1-yl]ethyl}-3-isobutyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4172394
• LogD (pH = 7.4): 3.4172404
• Log P: 3.4172404
• 摩尔折射率: 106.4905 cm^3
• 极化性: 37.126728 Å^3
• 极化表面积: 88.09 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: 7
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.7
• 极化表面积: 88.09 Å^2
• 可自由旋转的化学键: 5