1-(2,3-difluoro-6-methoxybenzoyl)-3-(2,6-dimethylphenoxy)azetidine

• ChemBase编号: 679397
• 分子式: C19H19F2NO3
• 平均质量: 347.3558664
• 单一同位素质量: 347.13329991
• SMILES: N1(C(=O)c2c(c(ccc2OC)F)F)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CC(C1)Oc1c(C)cccc1C)F)F
• InChI: InChI=1S/C19H19F2NO3/c1-11-5-4-6-12(2)18(11)25-13-9-22(10-13)19(23)16-15(24-3)8-7-14(20)17(16)21/h4-8,13H,9-10H2,1-3H3
• InChIKey: NAFPEGQUQDKTEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-6-methoxybenzoyl)-3-(2,6-dimethylphenoxy)azetidine
• IUPAC传统名: 1-(2,3-difluoro-6-methoxybenzoyl)-3-(2,6-dimethylphenoxy)azetidine
• 别名: 1-(2,3-difluoro-6-methoxybenzoyl)-3-(2,6-dimethylphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9581053
• LogD (pH = 7.4): 3.9581053
• Log P: 3.9581053
• 摩尔折射率: 90.1616 cm^3
• 极化性: 33.68164 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.15
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4