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

• ChemBase编号: 205374
• 分子式: C18H20ClNO6
• 平均质量: 381.8075
• 单一同位素质量: 381.09791505
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCCCCCC(=O)O
• InChI: InChI=1S/C18H20ClNO6/c1-10-11-7-13(19)14(21)9-15(11)26-18(25)12(10)8-16(22)20-6-4-2-3-5-17(23)24/h7,9,21H,2-6,8H2,1H3,(H,20,22)(H,23,24)
• InChIKey: HLAOJUXNPHZMLA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261284
• PubChem CID: 5918918

理论计算性质

• Acid pKa: 4.523704
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1258072
• LogD (pH = 7.4): -1.7366432
• Log P: 2.212639
• 摩尔折射率: 94.6997 cm^3
• 极化性: 36.615314 Å^3
• 极化表面积: 112.93 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