({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[(2,2-dimethyl-1-phenylcyclopropyl)methyl]methylamine

• ChemBase编号: 746021
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: C1(C(C1)(C)C)(CN(Cc1nc(no1)Cc1cc(c(cc1)OC)OC)C)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(CC1(CC1(C)C)c1ccccc1)C
• InChI: InChI=1S/C25H31N3O3/c1-24(2)16-25(24,19-9-7-6-8-10-19)17-28(3)15-23-26-22(27-31-23)14-18-11-12-20(29-4)21(13-18)30-5/h6-13H,14-17H2,1-5H3
• InChIKey: DDALJVOSAXHUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[(2,2-dimethyl-1-phenylcyclopropyl)methyl]methylamine
• IUPAC传统名: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[(2,2-dimethyl-1-phenylcyclopropyl)methyl]methylamine
• 别名: 1-[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9615715
• LogD (pH = 7.4): 4.544771
• Log P: 4.8318267
• 摩尔折射率: 122.2753 cm^3
• 极化性: 46.868 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.88
• LOG S: -4.0
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7