2-[({3-hydroxy-6-oxo-6H-benzo[c]chromen-4-yl}methyl)amino]-4-methylpentanoic acid

• ChemBase编号: 180837
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: c12oc(=O)c3c(c2ccc(c1CNC(C(=O)O)CC(C)C)O)cccc3
• Canonical SMILES: CC(CC(C(=O)O)NCc1c(O)ccc2c1oc(=O)c1c2cccc1)C
• InChI: InChI=1S/C20H21NO5/c1-11(2)9-16(19(23)24)21-10-15-17(22)8-7-13-12-5-3-4-6-14(12)20(25)26-18(13)15/h3-8,11,16,21-22H,9-10H2,1-2H3,(H,23,24)
• InChIKey: AZGRIGAFRKZOIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({3-hydroxy-6-oxo-6H-benzo[c]chromen-4-yl}methyl)amino]-4-methylpentanoic acid
• IUPAC传统名: 2-[({3-hydroxy-6-oxobenzo[c]chromen-4-yl}methyl)amino]-4-methylpentanoic acid

登记号

• PubChem SID: 164236747
• PubChem CID: 5905673

理论计算性质

• Acid pKa: 1.3247663
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9685178
• LogD (pH = 7.4): 0.0809931
• Log P: 1.0074654
• 摩尔折射率: 96.4201 cm^3
• 极化性: 38.63143 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