1-{2-[3-(4-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}azonan-2-one

• ChemBase编号: 581953
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1(C(=O)CN2C(=O)CCCCCCC2)CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CN(C1)C(=O)CN1CCCCCCCC1=O
• InChI: InChI=1S/C19H25FN2O3/c20-15-7-9-16(10-8-15)25-17-12-22(13-17)19(24)14-21-11-5-3-1-2-4-6-18(21)23/h7-10,17H,1-6,11-14H2
• InChIKey: UBNJJDZRDSBAHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(4-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}azonan-2-one
• IUPAC传统名: 1-{2-[3-(4-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}azonan-2-one
• 别名: 1-{2-[3-(4-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}azonan-2-one

理论计算性质

JChem

• Acid pKa: 19.425976
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2157278
• LogD (pH = 7.4): 2.2157278
• Log P: 2.2157278
• 摩尔折射率: 91.7286 cm^3
• 极化性: 35.606903 Å^3
• 极化表面积: 49.85 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: 2.92
• LOG S: -4.23
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4