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

• ChemBase编号: 785421
• 分子式: C20H21FN2OS
• 平均质量: 356.4569432
• 单一同位素质量: 356.13586252
• SMILES: c1(nc(c(o1)C)CN1C(c2ccc(cc2)F)CCC1)c1c(ccs1)C
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C20H21FN2OS/c1-13-9-11-25-19(13)20-22-17(14(2)24-20)12-23-10-3-4-18(23)15-5-7-16(21)8-6-15/h5-9,11,18H,3-4,10,12H2,1-2H3
• InChIKey: IEMDLVORLQYRJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.004961
• LogD (pH = 7.4): 4.5398245
• Log P: 4.7856464
• 摩尔折射率: 109.0105 cm^3
• 极化性: 38.02382 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.83
• LOG S: -4.7
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4