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

• ChemBase编号: 542786
• 分子式: C18H25N3O6
• 平均质量: 379.4076
• 单一同位素质量: 379.17433554
• SMILES: c1(nc(on1)CN(CC1OCCOC1)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: CN(CC1COCCO1)Cc1nc(no1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C18H25N3O6/c1-21(9-12-11-25-7-8-26-12)10-15-19-18(20-27-15)13-5-6-14(22-2)17(24-4)16(13)23-3/h5-6,12H,7-11H2,1-4H3
• InChIKey: AZPPLWHZVAWKOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (1,4-dioxan-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): 0.058094636
• LogD (pH = 7.4): 1.224601
• Log P: 1.3081434
• 摩尔折射率: 109.1327 cm^3
• 极化性: 38.41471 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: 0.05
• LOG S: -0.1
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 5