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

• ChemBase编号: 599773
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: c1(nc(on1)CN(Cc1cc(c(cc1)OC)OC)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: COc1cc(ccc1OC)CN(Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C25H31N3O3/c1-18-7-10-20(11-8-18)25(13-5-6-14-25)24-26-23(31-27-24)17-28(2)16-19-9-12-21(29-3)22(15-19)30-4/h7-12,15H,5-6,13-14,16-17H2,1-4H3
• InChIKey: KTLOHTCJZWLCFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7712555
• LogD (pH = 7.4): 5.5143275
• Log P: 5.54022
• 摩尔折射率: 133.44 cm^3
• 极化性: 46.86467 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.64
• LOG S: -4.22
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6