{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(2,3-dihydro-1-benzofuran-2-ylmethyl)methylamine

• ChemBase编号: 413475
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: n1c(noc1CN(CC1Oc2c(C1)cccc2)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(CC1Cc2c(O1)cccc2)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N3O4/c1-23(10-15-8-13-4-2-3-5-16(13)26-15)11-19-21-20(22-27-19)14-6-7-17-18(9-14)25-12-24-17/h2-7,9,15H,8,10-12H2,1H3
• InChIKey: FKAWKIMGGQAIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(2,3-dihydro-1-benzofuran-2-ylmethyl)methylamine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(2,3-dihydro-1-benzofuran-2-ylmethyl)methylamine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Log P: 3.6256826
• 摩尔折射率: 109.2538 cm^3
• 极化性: 38.38315 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.054407
• LogD (pH = 7.4): 3.4612448

Provided by Chembridge

• Log P: 3.17
• LOG S: -2.39
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0