1-(4-fluoro-2-methylbenzoyl)-3-(2-methoxyphenoxy)azetidine

• ChemBase编号: 325446
• 分子式: C18H18FNO3
• 平均质量: 315.3388232
• 单一同位素质量: 315.12707166
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C18H18FNO3/c1-12-9-13(19)7-8-15(12)18(21)20-10-14(11-20)23-17-6-4-3-5-16(17)22-2/h3-9,14H,10-11H2,1-2H3
• InChIKey: LUSXLJLYLWVDQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.301982
• LogD (pH = 7.4): 3.301982
• Log P: 3.301982
• 摩尔折射率: 84.904 cm^3
• 极化性: 32.191902 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.4
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4