1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3-(2-methoxyphenoxy)azetidine

• ChemBase编号: 765468
• 分子式: C20H20FNO3
• 平均质量: 341.3761032
• 单一同位素质量: 341.14272173
• SMILES: C1(C(=O)N2CC(C2)Oc2c(OC)cccc2)(CC1)c1ccc(cc1)F
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H20FNO3/c1-24-17-4-2-3-5-18(17)25-16-12-22(13-16)19(23)20(10-11-20)14-6-8-15(21)9-7-14/h2-9,16H,10-13H2,1H3
• InChIKey: QTJCGELWXRBGSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3-(2-methoxyphenoxy)azetidine
• IUPAC传统名: 1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3-(2-methoxyphenoxy)azetidine
• 别名: 1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-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): 3.4040008
• LogD (pH = 7.4): 3.4040008
• Log P: 3.4040008
• 摩尔折射率: 91.1875 cm^3
• 极化性: 35.426807 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: 2.87
• LOG S: -4.14
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5