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

• ChemBase编号: 414192
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: c1(nc(c(o1)C)CN1C(c2cc(OC)ccc2)CCC1)c1c(F)cccc1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C22H23FN2O2/c1-15-20(24-22(27-15)18-9-3-4-10-19(18)23)14-25-12-6-11-21(25)16-7-5-8-17(13-16)26-2/h3-5,7-10,13,21H,6,11-12,14H2,1-2H3
• InChIKey: OPGOEMVAYRMSRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(2-fluorophenyl)-4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• 别名: 2-(2-fluorophenyl)-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): 2.1104996
• LogD (pH = 7.4): 3.8286893
• Log P: 4.3374057
• 摩尔折射率: 113.5426 cm^3
• 极化性: 40.113625 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: 4.44
• LOG S: -3.99
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4