2-[({7-hydroxy-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-6-yl}methyl)amino]propanoic acid

• ChemBase编号: 180648
• 分子式: C16H17NO5
• 平均质量: 303.30988
• 单一同位素质量: 303.11067265
• SMILES: c12oc(=O)c3c(c2ccc(c1CNC(C(=O)O)C)O)CCC3
• Canonical SMILES: OC(=O)C(NCc1c(O)ccc2c1oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C16H17NO5/c1-8(15(19)20)17-7-12-13(18)6-5-10-9-3-2-4-11(9)16(21)22-14(10)12/h5-6,8,17-18H,2-4,7H2,1H3,(H,19,20)
• InChIKey: AFDCVEKQYSLRDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({7-hydroxy-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-6-yl}methyl)amino]propanoic acid
• IUPAC传统名: 2-[({7-hydroxy-4-oxo-1H,2H,3H-cyclopenta[c]chromen-6-yl}methyl)amino]propanoic acid

登记号

• PubChem SID: 164236558
• PubChem CID: 5827774

理论计算性质

• Acid pKa: 1.0443405
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7444173
• LogD (pH = 7.4): -1.565323
• Log P: -0.71223116
• 摩尔折射率: 78.7939 cm^3
• 极化性: 30.543932 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4
• 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