6-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid

• ChemBase编号: 198740
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCCCCCC(=O)O
• InChI: InChI=1S/C19H23NO6/c1-12-14-7-6-13(21)11-16(14)26-19(25)15(12)8-9-17(22)20-10-4-2-3-5-18(23)24/h6-7,11,21H,2-5,8-10H2,1H3,(H,20,22)(H,23,24)
• InChIKey: YYOJQKKWRYBICR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254650
• PubChem CID: 5793984

理论计算性质

• Acid pKa: 4.471656
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9852035
• LogD (pH = 7.4): -0.92979854
• Log P: 2.053163
• 摩尔折射率: 94.4959 cm^3
• 极化性: 36.50039 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 9
• 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