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

• ChemBase编号: 427372
• 分子式: C18H17F2NO3
• 平均质量: 333.3292864
• 单一同位素质量: 333.11764985
• SMILES: N1(C(=O)c2c(OC(F)F)cccc2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1CC(C1)Oc1cccc(c1)C)F
• InChI: InChI=1S/C18H17F2NO3/c1-12-5-4-6-13(9-12)23-14-10-21(11-14)17(22)15-7-2-3-8-16(15)24-18(19)20/h2-9,14,18H,10-11H2,1H3
• InChIKey: VTGSERKDLFFGSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.086038
• LogD (pH = 7.4): 4.086038
• Log P: 4.086038
• 摩尔折射率: 84.6965 cm^3
• 极化性: 31.991735 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: 2.64
• LOG S: -3.88
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5