3-(2-ethylphenoxy)-1-(5-fluoro-2-methoxybenzoyl)azetidine

• ChemBase编号: 408295
• 分子式: C19H20FNO3
• 平均质量: 329.3654032
• 单一同位素质量: 329.14272173
• SMILES: N1(C(=O)c2c(ccc(c2)F)OC)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C19H20FNO3/c1-3-13-6-4-5-7-17(13)24-15-11-21(12-15)19(22)16-10-14(20)8-9-18(16)23-2/h4-10,15H,3,11-12H2,1-2H3
• InChIKey: VLDKLSRWOGYOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylphenoxy)-1-(5-fluoro-2-methoxybenzoyl)azetidine
• IUPAC传统名: 3-(2-ethylphenoxy)-1-(5-fluoro-2-methoxybenzoyl)azetidine
• 别名: 3-(2-ethylphenoxy)-1-(5-fluoro-2-methoxybenzoyl)azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7465506
• LogD (pH = 7.4): 3.7465508
• Log P: 3.7465508
• 摩尔折射率: 89.505 cm^3
• 极化性: 34.0269 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: 3.32
• LOG S: -4.44
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5