(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 634038
• 分子式: C22H25N3O6
• 平均质量: 427.4504
• 单一同位素质量: 427.17433554
• SMILES: c1(nc(on1)CN(CC1Oc2c(OC1)cccc2)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C22H25N3O6/c1-25(11-14-13-29-16-7-5-6-8-17(16)30-14)12-19-23-22(24-31-19)15-9-10-18(26-2)21(28-4)20(15)27-3/h5-10,14H,11-13H2,1-4H3
• InChIKey: VYYGTRCUNMJFDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methyl{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.8150232
• LogD (pH = 7.4): 2.8846817
• Log P: 2.9488344
• 摩尔折射率: 124.0611 cm^3
• 极化性: 44.25959 Å^3
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.55
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 5