2-(4-chloro-2-methylphenoxy)-1-[3-(4-fluorophenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 845703
• 分子式: C18H17ClFNO3
• 平均质量: 349.7838832
• 单一同位素质量: 349.08809931
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)C)CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CN(C1)C(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C18H17ClFNO3/c1-12-8-13(19)2-7-17(12)23-11-18(22)21-9-16(10-21)24-15-5-3-14(20)4-6-15/h2-8,16H,9-11H2,1H3
• InChIKey: NFDUTUKJTPCPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-[3-(4-fluorophenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-[3-(4-fluorophenoxy)azetidin-1-yl]ethanone
• 别名: 1-[(4-chloro-2-methylphenoxy)acetyl]-3-(4-fluorophenoxy)azetidine

理论计算性质

JChem

• Acid pKa: 16.5371
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.726427
• LogD (pH = 7.4): 3.726427
• Log P: 3.726427
• 摩尔折射率: 88.5372 cm^3
• 极化性: 34.30827 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.85
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5