1-[3-(difluoromethoxy)benzoyl]-3-(2,6-dimethylphenoxy)azetidine

• ChemBase编号: 447968
• 分子式: C19H19F2NO3
• 平均质量: 347.3558664
• 单一同位素质量: 347.13329991
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1CC(C1)Oc1c(C)cccc1C)F
• InChI: InChI=1S/C19H19F2NO3/c1-12-5-3-6-13(2)17(12)24-16-10-22(11-16)18(23)14-7-4-8-15(9-14)25-19(20)21/h3-9,16,19H,10-11H2,1-2H3
• InChIKey: XCQVMXWYCKRYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(difluoromethoxy)benzoyl]-3-(2,6-dimethylphenoxy)azetidine
• IUPAC传统名: 1-[3-(difluoromethoxy)benzoyl]-3-(2,6-dimethylphenoxy)azetidine
• 别名: 1-[3-(difluoromethoxy)benzoyl]-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): 4.5994596
• LogD (pH = 7.4): 4.5994596
• Log P: 4.5994596
• 摩尔折射率: 89.7377 cm^3
• 极化性: 33.74462 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: 3.39
• LOG S: -4.63
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5