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

• ChemBase编号: 203975
• 分子式: C19H22ClNO6
• 平均质量: 395.83408
• 单一同位素质量: 395.11356511
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)Cl
• InChI: InChI=1S/C19H22ClNO6/c1-4-5-6-14(18(23)24)21-17(22)8-12-10(2)11-7-13(20)16(26-3)9-15(11)27-19(12)25/h7,9,14H,4-6,8H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: BQSLATADEQKSHX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259885
• PubChem CID: 3456935

理论计算性质

• Acid pKa: 3.419306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8550423
• LogD (pH = 7.4): -0.4738086
• Log P: 2.9241457
• 摩尔折射率: 98.7455 cm^3
• 极化性: 38.509678 Å^3
• 极化表面积: 101.93 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