5-(2,6-difluorophenoxymethyl)-3-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-1,2-oxazole

• ChemBase编号: 629724
• 分子式: C17H14F2N4O3
• 平均质量: 360.3148664
• 单一同位素质量: 360.10339677
• SMILES: c1(C(=O)N2CC(n3nccc3)C2)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)N1CC(C1)n1cccn1
• InChI: InChI=1S/C17H14F2N4O3/c18-13-3-1-4-14(19)16(13)25-10-12-7-15(21-26-12)17(24)22-8-11(9-22)23-6-2-5-20-23/h1-7,11H,8-10H2
• InChIKey: UJMJVLFXPZZDNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-3-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-1,2-oxazole
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-3-[3-(pyrazol-1-yl)azetidine-1-carbonyl]-1,2-oxazole
• 别名: 5-[(2,6-difluorophenoxy)methyl]-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}isoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9115437
• LogD (pH = 7.4): 1.9116623
• Log P: 1.9116639
• 摩尔折射率: 98.0795 cm^3
• 极化性: 32.04719 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.77
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5