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

• ChemBase编号: 628145
• 分子式: C22H22F2N2O2
• 平均质量: 384.4190864
• 单一同位素质量: 384.16493439
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)CN1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C22H22F2N2O2/c1-14-19(25-22(28-14)15-10-16(23)12-17(24)11-15)13-26-9-5-7-20(26)18-6-3-4-8-21(18)27-2/h3-4,6,8,10-12,20H,5,7,9,13H2,1-2H3
• InChIKey: BOVBNUFWALFQKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3762128
• LogD (pH = 7.4): 4.056636
• Log P: 4.480108
• 摩尔折射率: 113.759 cm^3
• 极化性: 39.78347 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: 4.59
• LOG S: -4.56
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4