N-(3-chloro-4-fluorophenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 196960
• 分子式: C18H13ClFNO4
• 平均质量: 361.7515232
• 单一同位素质量: 361.0517138
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1cc(c(cc1)F)Cl)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H13ClFNO4/c1-10-6-18(23)25-16-8-12(3-4-13(10)16)24-9-17(22)21-11-2-5-15(20)14(19)7-11/h2-8H,9H2,1H3,(H,21,22)
• InChIKey: ABMHHEAXMAKJSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164252870
• PubChem CID: 1750000

理论计算性质

• Acid pKa: 12.557708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5841148
• LogD (pH = 7.4): 3.584112
• Log P: 3.5841148
• 摩尔折射率: 91.6769 cm^3
• 极化性: 34.34309 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds