4-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid

• ChemBase编号: 199704
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NCCCC(=O)O
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCCCC(=O)O
• InChI: InChI=1S/C18H21NO6/c1-10-12-6-7-14(24-3)11(2)17(12)25-18(23)13(10)9-15(20)19-8-4-5-16(21)22/h6-7H,4-5,8-9H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: XKARMMINCLRIBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid
• IUPAC传统名: 4-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]butanoic acid

登记号

• PubChem SID: 164255614
• PubChem CID: 1804438

理论计算性质

• Acid pKa: 3.8532076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2720546
• LogD (pH = 7.4): -1.8583654
• Log P: 1.3787724
• 摩尔折射率: 90.2164 cm^3
• 极化性: 34.666706 Å^3
• 极化表面积: 101.93 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