2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid

• ChemBase编号: 206544
• 分子式: C17H18ClNO6
• 平均质量: 367.78092
• 单一同位素质量: 367.08226498
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)Cl
• InChI: InChI=1S/C17H18ClNO6/c1-4-12(16(21)22)19-15(20)6-10-8(2)9-5-11(18)14(24-3)7-13(9)25-17(10)23/h5,7,12H,4,6H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: YUBKQLAPSNVVHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid
• IUPAC传统名: 2-[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]butanoic acid

登记号

• PubChem SID: 164262454
• PubChem CID: 4421874

理论计算性质

• Acid pKa: 3.2613456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18446738
• LogD (pH = 7.4): -1.3989971
• Log P: 2.0350084
• 摩尔折射率: 89.5435 cm^3
• 极化性: 34.859303 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 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