5-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 824819
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: n1c(onc1C1COCC1)C1(c2cc(c(cc2)OC)OC)CCCC1
• Canonical SMILES: COc1cc(ccc1OC)C1(CCCC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C19H24N2O4/c1-22-15-6-5-14(11-16(15)23-2)19(8-3-4-9-19)18-20-17(21-25-18)13-7-10-24-12-13/h5-6,11,13H,3-4,7-10,12H2,1-2H3
• InChIKey: FRACDVWUOWIGOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.454161
• LogD (pH = 7.4): 3.454161
• Log P: 3.454161
• 摩尔折射率: 104.3529 cm^3
• 极化性: 35.743233 Å^3
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.75
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 5