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

• ChemBase编号: 589879
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1C(c2nccs2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN1CCCC1c1nccs1
• InChI: InChI=1S/C19H22N4O3S/c1-24-15-6-5-13(10-16(15)25-2)11-17-21-18(26-22-17)12-23-8-3-4-14(23)19-20-7-9-27-19/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3
• InChIKey: YAEFKNJOENQQDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethoxyphenyl)methyl]-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-[(3,4-dimethoxyphenyl)methyl]-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 3-(3,4-dimethoxybenzyl)-5-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4918637
• LogD (pH = 7.4): 2.837354
• Log P: 2.8441398
• 摩尔折射率: 103.2508 cm^3
• 极化性: 39.24768 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.99
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5