1-[4-(difluoromethoxy)benzoyl]-3-(2-methylphenoxy)azetidine

• ChemBase编号: 795384
• 分子式: C18H17F2NO3
• 平均质量: 333.3292864
• 单一同位素质量: 333.11764985
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CC(C1)Oc1ccccc1C)F
• InChI: InChI=1S/C18H17F2NO3/c1-12-4-2-3-5-16(12)23-15-10-21(11-15)17(22)13-6-8-14(9-7-13)24-18(19)20/h2-9,15,18H,10-11H2,1H3
• InChIKey: PMQXTDBSQWOZHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)benzoyl]-3-(2-methylphenoxy)azetidine
• IUPAC传统名: 1-[4-(difluoromethoxy)benzoyl]-3-(2-methylphenoxy)azetidine
• 别名: 1-[4-(difluoromethoxy)benzoyl]-3-(2-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: 31.989906 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: 2.89
• LOG S: -4.1
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5