1-(2,3-difluoro-4-methoxybenzoyl)-3-(2-ethylphenoxy)azetidine

• ChemBase编号: 846830
• 分子式: C19H19F2NO3
• 平均质量: 347.3558664
• 单一同位素质量: 347.13329991
• SMILES: c1(C(=O)N2CC(C2)Oc2c(CC)cccc2)c(c(c(cc1)OC)F)F
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ccc(c(c1F)F)OC
• InChI: InChI=1S/C19H19F2NO3/c1-3-12-6-4-5-7-15(12)25-13-10-22(11-13)19(23)14-8-9-16(24-2)18(21)17(14)20/h4-9,13H,3,10-11H2,1-2H3
• InChIKey: DPKZKPUNJLFMKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-4-methoxybenzoyl)-3-(2-ethylphenoxy)azetidine
• IUPAC传统名: 1-(2,3-difluoro-4-methoxybenzoyl)-3-(2-ethylphenoxy)azetidine
• 别名: 1-(2,3-difluoro-4-methoxybenzoyl)-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): 3.8892527
• LogD (pH = 7.4): 3.8892527
• Log P: 3.8892527
• 摩尔折射率: 89.7214 cm^3
• 极化性: 33.750984 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: 3.03
• LOG S: -4.32
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5