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

• ChemBase编号: 428491
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: c1(nc(on1)CN1CC(c2c(c(OC)ccc2)OC)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: COc1cccc(c1OC)C1CCN(C1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C27H33N3O3/c1-19-9-11-21(12-10-19)27(14-4-5-15-27)26-28-24(33-29-26)18-30-16-13-20(17-30)22-7-6-8-23(31-2)25(22)32-3/h6-12,20H,4-5,13-18H2,1-3H3
• InChIKey: FXQNVDSXYDDQNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazole
• 别名: 5-{[3-(2,3-dimethoxyphenyl)-1-pyrrolidinyl]methyl}-3-[1-(4-methylphenyl)cyclopentyl]-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): 3.995988
• LogD (pH = 7.4): 5.5037737
• Log P: 5.7275004
• 摩尔折射率: 140.935 cm^3
• 极化性: 49.74527 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.67
• LOG S: -5.16
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5