6-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid

• ChemBase编号: 201409
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NCCCCCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2c1ccc(c2C)OC
• InChI: InChI=1S/C20H25NO6/c1-12-14-8-9-16(26-3)13(2)19(14)27-20(25)15(12)11-17(22)21-10-6-4-5-7-18(23)24/h8-9H,4-7,10-11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: REANHVPPWSJCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid
• IUPAC传统名: 6-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]hexanoic acid

登记号

• PubChem SID: 164257319
• PubChem CID: 1759817

理论计算性质

• Acid pKa: 4.5326753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2573066
• LogD (pH = 7.4): -0.51446414
• Log P: 2.2679098
• 摩尔折射率: 99.4184 cm^3
• 极化性: 38.32904 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 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