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

• ChemBase编号: 572045
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1nc(oc1C)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C23H25FN2O3/c1-15-20(25-23(29-15)17-9-10-19(24)22(13-17)28-3)14-26-11-5-8-21(26)16-6-4-7-18(12-16)27-2/h4,6-7,9-10,12-13,21H,5,8,11,14H2,1-3H3
• InChIKey: JMHZNMKZNYWJIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9037577
• LogD (pH = 7.4): 3.6343122
• Log P: 4.1797347
• 摩尔折射率: 120.0058 cm^3
• 极化性: 42.628067 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.33
• LOG S: -3.97
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4