2-[({3-hydroxy-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]pentanoic acid

• ChemBase编号: 183165
• 分子式: C19H23NO5
• 平均质量: 345.38962
• 单一同位素质量: 345.15762284
• SMILES: c12oc(=O)c3c(c2ccc(c1CNC(C(=O)O)CCC)O)CCCC3
• Canonical SMILES: CCCC(C(=O)O)NCc1c(O)ccc2c1oc(=O)c1c2CCCC1
• InChI: InChI=1S/C19H23NO5/c1-2-5-15(18(22)23)20-10-14-16(21)9-8-12-11-6-3-4-7-13(11)19(24)25-17(12)14/h8-9,15,20-21H,2-7,10H2,1H3,(H,22,23)
• InChIKey: XYIXRUSSFODCSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({3-hydroxy-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]pentanoic acid
• IUPAC传统名: 2-[({3-hydroxy-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]pentanoic acid

登记号

• PubChem SID: 164239075
• PubChem CID: 5846913

理论计算性质

• Acid pKa: 1.2009485
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6672519
• LogD (pH = 7.4): -0.15331295
• Log P: 0.6992589
• 摩尔折射率: 92.5199 cm^3
• 极化性: 36.04542 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 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