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

• ChemBase编号: 201106
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCCCCCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C19H23NO6/c1-12-14-8-7-13(25-2)10-16(14)26-19(24)15(12)11-17(21)20-9-5-3-4-6-18(22)23/h7-8,10H,3-6,9,11H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: OFBVYBHRXNZMIG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257016
• PubChem CID: 1759048

理论计算性质

• Acid pKa: 4.5326753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7438852
• LogD (pH = 7.4): -1.0278856
• Log P: 1.7544883
• 摩尔折射率: 94.3772 cm^3
• 极化性: 36.56927 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