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

• ChemBase编号: 821444
• 分子式: C19H20FNO2
• 平均质量: 313.3660032
• 单一同位素质量: 313.14780711
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H20FNO2/c1-12-7-8-15(9-17(12)20)19(22)21-10-16(11-21)23-18-13(2)5-4-6-14(18)3/h4-9,16H,10-11H2,1-3H3
• InChIKey: JZHFSTQFLLEVSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylphenoxy)-1-(3-fluoro-4-methylbenzoyl)azetidine
• IUPAC传统名: 3-(2,6-dimethylphenoxy)-1-(3-fluoro-4-methylbenzoyl)azetidine
• 别名: 3-(2,6-dimethylphenoxy)-1-(3-fluoro-4-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: 33.18036 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: 3.35
• LOG S: -4.35
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3