2-{[(4-butyl-7-hydroxy-2-oxo-2H-chromen-8-yl)methyl]amino}-3-methylpentanoic acid

• ChemBase编号: 193153
• 分子式: C20H27NO5
• 平均质量: 361.43208
• 单一同位素质量: 361.18892297
• SMILES: c12c(CNC(C(=O)O)C(CC)C)c(ccc1c(cc(=O)o2)CCCC)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2CNC(C(CC)C)C(=O)O)O
• InChI: InChI=1S/C20H27NO5/c1-4-6-7-13-10-17(23)26-19-14(13)8-9-16(22)15(19)11-21-18(20(24)25)12(3)5-2/h8-10,12,18,21-22H,4-7,11H2,1-3H3,(H,24,25)
• InChIKey: DGCSYLIWTOPBBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-butyl-7-hydroxy-2-oxo-2H-chromen-8-yl)methyl]amino}-3-methylpentanoic acid
• IUPAC传统名: 2-{[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methyl]amino}-3-methylpentanoic acid

登记号

• PubChem SID: 164249063
• PubChem CID: 6295769

理论计算性质

• Acid pKa: 1.3414128
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5466765
• LogD (pH = 7.4): 0.7437728
• Log P: 1.5768237
• 摩尔折射率: 99.0376 cm^3
• 极化性: 38.60365 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 9
• 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