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

• ChemBase编号: 199889
• 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)C(CC)C)O)cccc3
• Canonical SMILES: CCC(C(C(=O)O)NCc1c(O)ccc2c1oc(=O)c1c2cccc1)C
• InChI: InChI=1S/C20H21NO5/c1-3-11(2)17(19(23)24)21-10-15-16(22)9-8-13-12-6-4-5-7-14(12)20(25)26-18(13)15/h4-9,11,17,21-22H,3,10H2,1-2H3,(H,23,24)
• InChIKey: JLWPTBYEBSJQOY-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]-3-methylpentanoic acid
• IUPAC传统名: 2-[({3-hydroxy-6-oxobenzo[c]chromen-4-yl}methyl)amino]-3-methylpentanoic acid

登记号

• PubChem SID: 164255799
• PubChem CID: 6081400

理论计算性质

• Acid pKa: 1.31934
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0464625
• LogD (pH = 7.4): 0.15900382
• Log P: 1.0854175
• 摩尔折射率: 96.3431 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