6-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid

• ChemBase编号: 200341
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2C)O)NCCCCCC(=O)O
• InChI: InChI=1S/C20H25NO6/c1-12-14-7-9-16(22)13(2)19(14)27-20(26)15(12)8-10-17(23)21-11-5-3-4-6-18(24)25/h7,9,22H,3-6,8,10-11H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: RQFNAYWPMHJGMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid
• IUPAC传统名: 6-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]hexanoic acid

登记号

• PubChem SID: 164256251
• PubChem CID: 5861073

理论计算性质

• Acid pKa: 4.471794
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5000865
• LogD (pH = 7.4): -0.3255819
• Log P: 2.5665843
• 摩尔折射率: 99.5371 cm^3
• 极化性: 38.259907 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