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

• ChemBase编号: 202166
• 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)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C19H23NO6/c1-3-4-5-15(18(23)24)20-17(22)9-8-14-11(2)13-7-6-12(21)10-16(13)26-19(14)25/h6-7,10,15,21H,3-5,8-9H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: ZXOHMCLAHRPJCP-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]hexanoic acid
• IUPAC传统名: 2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]hexanoic acid

登记号

• PubChem SID: 164258076
• PubChem CID: 5899706

理论计算性质

• Acid pKa: 3.6513617
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.77071476
• LogD (pH = 7.4): -0.8570093
• Log P: 2.6187756
• 摩尔折射率: 94.0594 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: 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