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

• ChemBase编号: 542861
• 分子式: C21H19F3N2O
• 平均质量: 372.3835696
• 单一同位素质量: 372.1449479
• SMILES: c1(nc(c(o1)C)CN1C(c2ccc(cc2)F)CCC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C21H19F3N2O/c1-13-19(25-21(27-13)17-9-8-16(23)11-18(17)24)12-26-10-2-3-20(26)14-4-6-15(22)7-5-14/h4-9,11,20H,2-3,10,12H2,1H3
• InChIKey: AGTVSKGVQAQFRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8751385
• LogD (pH = 7.4): 4.4740267
• Log P: 4.780481
• 摩尔折射率: 107.5122 cm^3
• 极化性: 36.957363 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: 4.82
• LOG S: -4.96
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4