1-[2-(difluoromethoxy)benzoyl]-3-(2-ethylphenoxy)azetidine

• ChemBase编号: 521637
• 分子式: C19H19F2NO3
• 平均质量: 347.3558664
• 单一同位素质量: 347.13329991
• SMILES: N1(C(=O)c2c(OC(F)F)cccc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ccccc1OC(F)F
• InChI: InChI=1S/C19H19F2NO3/c1-2-13-7-3-5-9-16(13)24-14-11-22(12-14)18(23)15-8-4-6-10-17(15)25-19(20)21/h3-10,14,19H,2,11-12H2,1H3
• InChIKey: PPJIBDNQXNBKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(difluoromethoxy)benzoyl]-3-(2-ethylphenoxy)azetidine
• IUPAC传统名: 1-[2-(difluoromethoxy)benzoyl]-3-(2-ethylphenoxy)azetidine
• 别名: 1-[2-(difluoromethoxy)benzoyl]-3-(2-ethylphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5306067
• LogD (pH = 7.4): 4.530607
• Log P: 4.530607
• 摩尔折射率: 89.2975 cm^3
• 极化性: 33.81836 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.44
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6