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

• ChemBase编号: 692826
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1c(c2nnn(c2)CC2Oc3c(OC2)cccc3)onc1C(C)C
• Canonical SMILES: CC(c1noc(n1)c1nnn(c1)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C16H17N5O3/c1-10(2)15-17-16(24-19-15)12-8-21(20-18-12)7-11-9-22-13-5-3-4-6-14(13)23-11/h3-6,8,10-11H,7,9H2,1-2H3
• InChIKey: BYFHMILACFGGHF-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-(propan-2-yl)-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-isopropyl-1,2,4-oxadiazole
• 别名: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-3-isopropyl-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): 3.0588355
• LogD (pH = 7.4): 3.0588357
• Log P: 3.0588357
• 摩尔折射率: 107.2065 cm^3
• 极化性: 32.835 Å^3
• 极化表面积: 88.09 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: 1.81
• LOG S: -3.13
• 极化表面积: 88.09 Å^2
• 可自由旋转的化学键: 4