3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole

• ChemBase编号: 629165
• 分子式: C16H17FN2O3
• 平均质量: 304.3161832
• 单一同位素质量: 304.12232063
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C16H17FN2O3/c1-10-13(9-21-2)15(18-22-10)16(20)19-8-7-14(19)11-3-5-12(17)6-4-11/h3-6,14H,7-9H2,1-2H3
• InChIKey: QCGDNXDYEQZYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole
• IUPAC传统名: 3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole
• 别名: 3-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}-4-(methoxymethyl)-5-methylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.912349
• LogD (pH = 7.4): 1.912349
• Log P: 1.912349
• 摩尔折射率: 80.1122 cm^3
• 极化性: 29.42723 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.09
• LOG S: -2.81
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4