2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazole

• ChemBase编号: 405858
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)Cc1nnc(o1)c1ccc(n1C)C)OC
• InChI: InChI=1S/C21H26N4O3/c1-14-5-7-18(24(14)2)21-23-22-20(28-21)13-25-10-9-15(12-25)17-11-16(26-3)6-8-19(17)27-4/h5-8,11,15H,9-10,12-13H2,1-4H3
• InChIKey: XCLFMRSTUBWOKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazole
• IUPAC传统名: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole
• 别名: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19181854
• LogD (pH = 7.4): 1.5184239
• Log P: 2.0063734
• 摩尔折射率: 119.6716 cm^3
• 极化性: 41.50337 Å^3
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.73
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 6