1-(4-fluoro-3-methylbenzoyl)-3-(3-methylphenoxy)azetidine

• ChemBase编号: 591208
• 分子式: C18H18FNO2
• 平均质量: 299.3394232
• 单一同位素质量: 299.13215704
• SMILES: N1(C(=O)c2cc(c(cc2)F)C)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C18H18FNO2/c1-12-4-3-5-15(8-12)22-16-10-20(11-16)18(21)14-6-7-17(19)13(2)9-14/h3-9,16H,10-11H2,1-2H3
• InChIKey: PNLPRDSVHUBTAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-3-methylbenzoyl)-3-(3-methylphenoxy)azetidine
• IUPAC传统名: 1-(4-fluoro-3-methylbenzoyl)-3-(3-methylphenoxy)azetidine
• 别名: 1-(4-fluoro-3-methylbenzoyl)-3-(3-methylphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9730747
• LogD (pH = 7.4): 3.9730747
• Log P: 3.9730747
• 摩尔折射率: 83.482 cm^3
• 极化性: 31.416147 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: 2.86
• LOG S: -3.83
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3