2-(2-chloro-4-fluorophenoxymethyl)-4-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-1,3-oxazole

• ChemBase编号: 631716
• 分子式: C17H14ClFN4O3
• 平均质量: 376.7694632
• 单一同位素质量: 376.07384623
• SMILES: c1(C(=O)N2CC(n3nccc3)C2)nc(oc1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N1CC(C1)n1cccn1
• InChI: InChI=1S/C17H14ClFN4O3/c18-13-6-11(19)2-3-15(13)25-10-16-21-14(9-26-16)17(24)22-7-12(8-22)23-5-1-4-20-23/h1-6,9,12H,7-8,10H2
• InChIKey: RTRSUAUTYLKYRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-4-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-1,3-oxazole
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-4-[3-(pyrazol-1-yl)azetidine-1-carbonyl]-1,3-oxazole
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1033978
• LogD (pH = 7.4): 2.1035163
• Log P: 2.103518
• 摩尔折射率: 101.3848 cm^3
• 极化性: 34.222687 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: -0.47
• LOG S: -2.86
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5