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

• ChemBase编号: 205990
• 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)NC(C(=O)O)CCCC
• Canonical SMILES: Cc1c(CC(=O)NC(C(=O)O)CCCC)c(=O)oc2c1cc(Cl)c(c2)O
• InChI: InChI=1S/C18H20ClNO6/c1-3-4-5-13(17(23)24)20-16(22)7-11-9(2)10-6-12(19)14(21)8-15(10)26-18(11)25/h6,8,13,21H,3-5,7H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: MRANCLJERLPCHE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261900
• PubChem CID: 5862369

理论计算性质

• Acid pKa: 3.423414
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.63752866
• LogD (pH = 7.4): -1.7853478
• Log P: 2.7782516
• 摩尔折射率: 94.2632 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: 7
• 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