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

• ChemBase编号: 498026
• 分子式: C20H19N3O5
• 平均质量: 381.38196
• 单一同位素质量: 381.13247072
• SMILES: n1c(noc1CN(CC1Oc2c(OC1)cccc2)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc2c(c1)OCO2)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H19N3O5/c1-23(9-14-11-24-15-4-2-3-5-17(15)27-14)10-19-21-20(22-28-19)13-6-7-16-18(8-13)26-12-25-16/h2-8,14H,9-12H2,1H3
• InChIKey: WFDWZUDETMIYGL-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-1,4-benzodioxin-2-ylmethyl)methylamine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0870175
• LogD (pH = 7.4): 3.1595323
• Log P: 3.2241855
• 摩尔折射率: 110.4384 cm^3
• 极化性: 39.157845 Å^3
• 极化表面积: 79.08 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: 8
• 质子供体: 0
• Log P: 3.04
• LOG S: -1.95
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 5