3-(3-ethylphenoxy)-1-(3-fluorobenzoyl)azetidine

• ChemBase编号: 608065
• 分子式: C18H18FNO2
• 平均质量: 299.3394232
• 单一同位素质量: 299.13215704
• SMILES: N1(C(=O)c2cc(F)ccc2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C18H18FNO2/c1-2-13-5-3-8-16(9-13)22-17-11-20(12-17)18(21)14-6-4-7-15(19)10-14/h3-10,17H,2,11-12H2,1H3
• InChIKey: QFOZJZIKZNPIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethylphenoxy)-1-(3-fluorobenzoyl)azetidine
• IUPAC传统名: 3-(3-ethylphenoxy)-1-(3-fluorobenzoyl)azetidine
• 别名: 3-(3-ethylphenoxy)-1-(3-fluorobenzoyl)azetidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.904222
• LogD (pH = 7.4): 3.904222
• Log P: 3.904222
• 摩尔折射率: 83.0418 cm^3
• 极化性: 31.49015 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.92
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4