5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-3-propyl-1,2,4-oxadiazole

• ChemBase编号: 475998
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(c2nc(no2)CCC)nnn(c1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCCc1noc(n1)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H17N5O3/c1-2-5-15-17-16(24-19-15)12-9-21(20-18-12)8-11-10-22-13-6-3-4-7-14(13)23-11/h3-4,6-7,9,11H,2,5,8,10H2,1H3
• InChIKey: XHYPKWMRUBSPLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-3-propyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2,3-triazol-4-yl]-3-propyl-1,2,4-oxadiazole
• 别名: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-3-propyl-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): 2.9424133
• LogD (pH = 7.4): 2.9424133
• Log P: 2.9424133
• 摩尔折射率: 107.233 cm^3
• 极化性: 32.83516 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: 2.0
• LOG S: -3.29
• 极化表面积: 88.09 Å^2
• 可自由旋转的化学键: 5