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

• ChemBase编号: 862793
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: c1(nc(on1)CN(C(C)C)CCOC)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COCCN(C(C)C)Cc1onc(n1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C18H27N3O5/c1-12(2)21(9-10-22-3)11-15-19-18(20-26-15)13-7-8-14(23-4)17(25-6)16(13)24-5/h7-8,12H,9-11H2,1-6H3
• InChIKey: CDXQAWWXHKLCKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)(propan-2-yl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: isopropyl(2-methoxyethyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-(2-methoxyethyl)-N-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-propanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.37817797
• LogD (pH = 7.4): 1.9865615
• Log P: 2.300303
• 摩尔折射率: 109.5554 cm^3
• 极化性: 38.409508 Å^3
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.23
• LOG S: -0.35
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 5