6-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid

• ChemBase编号: 206101
• 分子式: C20H25NO7
• 平均质量: 391.415
• 单一同位素质量: 391.16310215
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)NCCCCCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C20H25NO7/c1-12-13-9-16(26-2)17(27-3)11-15(13)28-20(25)14(12)10-18(22)21-8-6-4-5-7-19(23)24/h9,11H,4-8,10H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: RAKGVXQCIJRQSI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262011
• PubChem CID: 1806795

理论计算性质

• Acid pKa: 4.5326753
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.58621395
• LogD (pH = 7.4): -1.1855568
• Log P: 1.5968171
• 摩尔折射率: 100.8404 cm^3
• 极化性: 39.116062 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 10
• 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