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

• ChemBase编号: 379661
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: c1(nc(on1)CN(CC1CC1)Cc1ccccc1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C23H27N3O4/c1-27-19-12-11-18(21(28-2)22(19)29-3)23-24-20(30-25-23)15-26(14-17-9-10-17)13-16-7-5-4-6-8-16/h4-8,11-12,17H,9-10,13-15H2,1-3H3
• InChIKey: AKPJJTOOVDQROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(cyclopropylmethyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: benzyl(cyclopropylmethyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-benzyl-1-cyclopropyl-N-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9104373
• LogD (pH = 7.4): 3.6334276
• Log P: 4.1383905
• 摩尔折射率: 125.8991 cm^3
• 极化性: 44.71214 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: 3.03
• LOG S: -3.38
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 7