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

• ChemBase编号: 556214
• 分子式: C20H21FN2OS
• 平均质量: 356.4569432
• 单一同位素质量: 356.13586252
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1CC(c2c(F)cccc2)CC1)C
• Canonical SMILES: Cc1ccc(s1)c1nc(c(o1)C)CN1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C20H21FN2OS/c1-13-7-8-19(25-13)20-22-18(14(2)24-20)12-23-10-9-15(11-23)16-5-3-4-6-17(16)21/h3-8,15H,9-12H2,1-2H3
• InChIKey: YSUWCLJCQJFTHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2634501
• LogD (pH = 7.4): 4.01328
• Log P: 4.6326227
• 摩尔折射率: 109.3094 cm^3
• 极化性: 37.95533 Å^3

Provided by Chembridge

• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 4.93
• LOG S: -5.35