N-(3-fluoro-2-methylphenyl)-2-[3-(2-methoxyphenoxy)azetidin-1-yl]acetamide

• ChemBase编号: 482335
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: N1(CC(=O)Nc2c(c(F)ccc2)C)CC(Oc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1OC1CN(C1)CC(=O)Nc1cccc(c1C)F
• InChI: InChI=1S/C19H21FN2O3/c1-13-15(20)6-5-7-16(13)21-19(23)12-22-10-14(11-22)25-18-9-4-3-8-17(18)24-2/h3-9,14H,10-12H2,1-2H3,(H,21,23)
• InChIKey: OSRTUZVQOYIPOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-2-methylphenyl)-2-[3-(2-methoxyphenoxy)azetidin-1-yl]acetamide
• IUPAC传统名: N-(3-fluoro-2-methylphenyl)-2-[3-(2-methoxyphenoxy)azetidin-1-yl]acetamide
• 别名: N-(3-fluoro-2-methylphenyl)-2-[3-(2-methoxyphenoxy)azetidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.17836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0691776
• LogD (pH = 7.4): 3.1323302
• Log P: 3.1331985
• 摩尔折射率: 94.3242 cm^3
• 极化性: 35.759018 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.59
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6