4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-2-(thiophen-3-yl)-1,3-oxazole

• ChemBase编号: 736564
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: c1(nc(c(o1)C)CN1C(c2c(OC)cccc2)CCC1)c1cscc1
• Canonical SMILES: COc1ccccc1C1CCCN1Cc1nc(oc1C)c1ccsc1
• InChI: InChI=1S/C20H22N2O2S/c1-14-17(21-20(24-14)15-9-11-25-13-15)12-22-10-5-7-18(22)16-6-3-4-8-19(16)23-2/h3-4,6,8-9,11,13,18H,5,7,10,12H2,1-2H3
• InChIKey: XYYNONQYCCCRIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-2-(thiophen-3-yl)-1,3-oxazole
• IUPAC传统名: 4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-2-(thiophen-3-yl)-1,3-oxazole
• 别名: 4-{[2-(2-methoxyphenyl)-1-pyrrolidinyl]methyl}-5-methyl-2-(3-thienyl)-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8718727
• LogD (pH = 7.4): 3.5520802
• Log P: 3.9751458
• 摩尔折射率: 110.432 cm^3
• 极化性: 39.12526 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -3.62
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4