2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid

• ChemBase编号: 206899
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NC(C(=O)O)CCCC)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)C
• InChI: InChI=1S/C20H25NO6/c1-5-6-7-14(19(23)24)21-17(22)10-13-12(3)18-15(26-4)8-11(2)9-16(18)27-20(13)25/h8-9,14H,5-7,10H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: JMXPRJWOPQRDJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid
• IUPAC传统名: 2-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]hexanoic acid

登记号

• PubChem SID: 164262809
• PubChem CID: 3544378

理论计算性质

• Acid pKa: 3.3779068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7248347
• LogD (pH = 7.4): -0.5748728
• Log P: 2.8335226
• 摩尔折射率: 98.9819 cm^3
• 极化性: 38.329117 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