2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]pentanoic acid

• ChemBase编号: 199570
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C19H23NO6/c1-4-5-14(18(23)24)20-16(22)9-7-13-10(2)12-6-8-15(21)11(3)17(12)26-19(13)25/h6,8,14,21H,4-5,7,9H2,1-3H3,(H,20,22)(H,23,24)
• InChIKey: RVKHMPRQGMIINT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255480
• PubChem CID: 5913090

理论计算性质

• Acid pKa: 3.611074
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8021172
• LogD (pH = 7.4): -0.71209425
• Log P: 2.6876285
• 摩尔折射率: 94.4996 cm^3
• 极化性: 36.42836 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