3-(2,6-dimethylphenoxy)-1-(4-fluoro-2-methylbenzoyl)azetidine

• ChemBase编号: 790702
• 分子式: C19H20FNO2
• 平均质量: 313.3660032
• 单一同位素质量: 313.14780711
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H20FNO2/c1-12-5-4-6-13(2)18(12)23-16-10-21(11-16)19(22)17-8-7-15(20)9-14(17)3/h4-9,16H,10-11H2,1-3H3
• InChIKey: DSFZKQINRZBGSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylphenoxy)-1-(4-fluoro-2-methylbenzoyl)azetidine
• IUPAC传统名: 3-(2,6-dimethylphenoxy)-1-(4-fluoro-2-methylbenzoyl)azetidine
• 别名: 3-(2,6-dimethylphenoxy)-1-(4-fluoro-2-methylbenzoyl)azetidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.486496
• LogD (pH = 7.4): 4.486496
• Log P: 4.486496
• 摩尔折射率: 88.5232 cm^3
• 极化性: 33.179314 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.32
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3