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

• ChemBase编号: 487992
• 分子式: C22H22F2N2O2
• 平均质量: 384.4190864
• 单一同位素质量: 384.16493439
• SMILES: c1(nc(c(o1)C)CN1C(c2cc(OC)ccc2)CCC1)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C22H22F2N2O2/c1-14-20(25-22(28-14)18-9-8-16(23)12-19(18)24)13-26-10-4-7-21(26)15-5-3-6-17(11-15)27-2/h3,5-6,8-9,11-12,21H,4,7,10,13H2,1-2H3
• InChIKey: CHGIOVWGGSAEOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(2,4-difluorophenyl)-4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• 别名: 2-(2,4-difluorophenyl)-4-{[2-(3-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): 2.2816122
• LogD (pH = 7.4): 3.9919415
• Log P: 4.480108
• 摩尔折射率: 113.759 cm^3
• 极化性: 39.785233 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: -4.36
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4