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

• ChemBase编号: 736662
• 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)Oc2cc(ccc2)CC)c(c(c(cc1)OC)F)F
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1ccc(c(c1F)F)OC
• InChI: InChI=1S/C19H19F2NO3/c1-3-12-5-4-6-13(9-12)25-14-10-22(11-14)19(23)15-7-8-16(24-2)18(21)17(15)20/h4-9,14H,3,10-11H2,1-2H3
• InChIKey: FPNZNCJJULXBQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-4-methoxybenzoyl)-3-(3-ethylphenoxy)azetidine
• IUPAC传统名: 1-(2,3-difluoro-4-methoxybenzoyl)-3-(3-ethylphenoxy)azetidine
• 别名: 1-(2,3-difluoro-4-methoxybenzoyl)-3-(3-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: 33.75016 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