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

• ChemBase编号: 531514
• 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(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCCC1c1ccccc1OC)C
• InChI: InChI=1S/C23H25FN2O3/c1-15-19(25-23(29-15)16-10-11-18(24)22(13-16)28-3)14-26-12-6-8-20(26)17-7-4-5-9-21(17)27-2/h4-5,7,9-11,13,20H,6,8,12,14H2,1-3H3
• InChIKey: ZGRZRJYNNWFRAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-methoxyphenyl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(4-fluoro-3-methoxyphenyl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• 别名: 2-(4-fluoro-3-methoxyphenyl)-4-{[2-(2-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): 2.0317724
• LogD (pH = 7.4): 3.7268424
• Log P: 4.1797347
• 摩尔折射率: 120.0058 cm^3
• 极化性: 42.628296 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: -4.02
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4