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

• ChemBase编号: 484014
• 分子式: C23H26N2O2S
• 平均质量: 394.52974
• 单一同位素质量: 394.17149908
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C23H26N2O2S/c1-16-20(24-23(27-16)17-10-12-18(28-3)13-11-17)15-25-14-6-8-21(25)19-7-4-5-9-22(19)26-2/h4-5,7,9-13,21H,6,8,14-15H2,1-3H3
• InChIKey: KUYRWFUYFBMPQZ-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-[4-(methylsulfanyl)phenyl]-1,3-oxazole
• IUPAC传统名: 4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazole
• 别名: 4-{[2-(2-methoxyphenyl)-1-pyrrolidinyl]methyl}-5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6425455
• LogD (pH = 7.4): 4.3475914
• Log P: 4.822921
• 摩尔折射率: 126.0851 cm^3
• 极化性: 45.363903 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.88
• LOG S: -4.59
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4