4-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole

• ChemBase编号: 390028
• 分子式: C21H19FN2O4
• 平均质量: 382.3849632
• 单一同位素质量: 382.13288532
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C21H19FN2O4/c1-26-16-6-8-17(9-7-16)27-13-20-23-18(12-28-20)21(25)24-11-10-19(24)14-2-4-15(22)5-3-14/h2-9,12,19H,10-11,13H2,1H3
• InChIKey: HLEICCRQONEKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole
• IUPAC传统名: 4-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole
• 别名: 4-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}-2-[(4-methoxyphenoxy)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): 2.896654
• LogD (pH = 7.4): 2.896654
• Log P: 2.896654
• 摩尔折射率: 99.5288 cm^3
• 极化性: 37.883324 Å^3
• 极化表面积: 64.8 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: 1.19
• LOG S: -3.0
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6