N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-ethyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 772287
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: o1c(nnc1CC)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: CCc1nnc(o1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C14H17N3O3/c1-2-13-16-17-14(20-13)15-8-7-10-9-18-11-5-3-4-6-12(11)19-10/h3-6,10H,2,7-9H2,1H3,(H,15,17)
• InChIKey: UBIYDVSVEXYIQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-ethyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-ethyl-1,3,4-oxadiazol-2-amine
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-ethyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.100564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3698894
• LogD (pH = 7.4): 1.3698862
• Log P: 1.3698945
• 摩尔折射率: 75.3003 cm^3
• 极化性: 27.810522 Å^3
• 极化表面积: 69.41 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: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.21
• 极化表面积: 69.41 Å^2
• 可自由旋转的化学键: 5