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

• ChemBase编号: 201855
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C18H21NO6/c1-3-4-14(17(22)23)19-16(21)8-7-13-10(2)12-6-5-11(20)9-15(12)25-18(13)24/h5-6,9,14,20H,3-4,7-8H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: MKYUXERGMIJHJY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257765
• PubChem CID: 5880233

理论计算性质

• Acid pKa: 3.582508
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.25969565
• LogD (pH = 7.4): -1.3262261
• Log P: 2.174207
• 摩尔折射率: 89.4584 cm^3
• 极化性: 34.66987 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