2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid

• ChemBase编号: 195880
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)NC(C(=O)O)CCCC)C)cc2)C)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C20H25NO6/c1-5-6-7-16(19(23)24)21-18(22)13(4)26-14-8-9-15-11(2)12(3)20(25)27-17(15)10-14/h8-10,13,16H,5-7H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: WRYNFKDCCOOQAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid
• IUPAC传统名: 2-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]propanamido}hexanoic acid

登记号

• PubChem SID: 164251790
• PubChem CID: 3667381

理论计算性质

• Acid pKa: 3.4979663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2488918
• LogD (pH = 7.4): -0.133471
• Log P: 3.2425218
• 摩尔折射率: 98.2528 cm^3
• 极化性: 38.400806 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