[2-(3,4-dimethoxyphenyl)ethyl](methyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine

• ChemBase编号: 506105
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: c1(nc(on1)CN(CCc1cc(c(cc1)OC)OC)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: COc1cc(CCN(Cc2onc(n2)C2(CCCC2)c2ccc(cc2)C)C)ccc1OC
• InChI: InChI=1S/C26H33N3O3/c1-19-7-10-21(11-8-19)26(14-5-6-15-26)25-27-24(32-28-25)18-29(2)16-13-20-9-12-22(30-3)23(17-20)31-4/h7-12,17H,5-6,13-16,18H2,1-4H3
• InChIKey: CTOIXKUPEQGDSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,4-dimethoxyphenyl)ethyl](methyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: [2-(3,4-dimethoxyphenyl)ethyl](methyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: 2-(3,4-dimethoxyphenyl)-N-methyl-N-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.159532
• LogD (pH = 7.4): 5.6208816
• Log P: 5.8145194
• 摩尔折射率: 138.195 cm^3
• 极化性: 48.63204 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.97
• LOG S: -4.9
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7