3-(4-chlorophenyl)-2-{2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase编号: 205831
• 分子式: C22H20ClNO6
• 平均质量: 429.8503
• 单一同位素质量: 429.09791505
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H20ClNO6/c1-2-14-10-21(26)30-19-11-16(7-8-17(14)19)29-12-20(25)24-18(22(27)28)9-13-3-5-15(23)6-4-13/h3-8,10-11,18H,2,9,12H2,1H3,(H,24,25)(H,27,28)
• InChIKey: XYFDJTUQSGZEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-2-{2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC传统名: 3-(4-chlorophenyl)-2-{2-[(4-ethyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

登记号

• PubChem SID: 164261741
• PubChem CID: 3427240

理论计算性质

• Acid pKa: 3.3410532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4276594
• LogD (pH = 7.4): 0.15440403
• Log P: 3.571487
• 摩尔折射率: 109.7006 cm^3
• 极化性: 42.515728 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 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