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

• ChemBase编号: 463510
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: c1(nc(on1)CN(CCCC1CCCC1)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(CCCC1CCCC1)C
• InChI: InChI=1S/C21H31N3O4/c1-24(13-7-10-15-8-5-6-9-15)14-18-22-21(23-28-18)16-11-12-17(25-2)20(27-4)19(16)26-3/h11-12,15H,5-10,13-14H2,1-4H3
• InChIKey: LMFWDGRVAIQZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-cyclopentylpropyl)(methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: (3-cyclopentylpropyl)(methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (3-cyclopentylpropyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8101664
• LogD (pH = 7.4): 3.528118
• Log P: 4.020537
• 摩尔折射率: 119.7675 cm^3
• 极化性: 42.490417 Å^3
• 极化表面积: 69.85 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: 7
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 7