2-fluoro-N-{3-[3-(2-methylphenoxy)azetidin-1-yl]-3-oxopropyl}benzamide

• ChemBase编号: 776522
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1(C(=O)CCNC(=O)c2c(F)cccc2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C20H21FN2O3/c1-14-6-2-5-9-18(14)26-15-12-23(13-15)19(24)10-11-22-20(25)16-7-3-4-8-17(16)21/h2-9,15H,10-13H2,1H3,(H,22,25)
• InChIKey: LNYVRGANJHQFCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{3-[3-(2-methylphenoxy)azetidin-1-yl]-3-oxopropyl}benzamide
• IUPAC传统名: 2-fluoro-N-{3-[3-(2-methylphenoxy)azetidin-1-yl]-3-oxopropyl}benzamide
• 别名: 2-fluoro-N-{3-[3-(2-methylphenoxy)-1-azetidinyl]-3-oxopropyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5913827
• LogD (pH = 7.4): 2.5913823
• Log P: 2.5913827
• 摩尔折射率: 95.9437 cm^3
• 极化性: 36.41494 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.55
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6