8-(2,3-dihydroxy-3-methylbutoxy)-4-hydroxy-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 204439
• 分子式: C15H19NO5
• 平均质量: 293.31506
• 单一同位素质量: 293.12632271
• SMILES: c1(=O)cc(c2c(n1C)c(OCC(C(O)(C)C)O)ccc2)O
• Canonical SMILES: OC(C(O)(C)C)COc1cccc2c1n(C)c(=O)cc2O
• InChI: InChI=1S/C15H19NO5/c1-15(2,20)12(18)8-21-11-6-4-5-9-10(17)7-13(19)16(3)14(9)11/h4-7,12,17-18,20H,8H2,1-3H3
• InChIKey: SIUJYZAVXLAJJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydroxy-3-methylbutoxy)-4-hydroxy-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 8-(2,3-dihydroxy-3-methylbutoxy)-4-hydroxy-1-methylquinolin-2-one

登记号

• PubChem SID: 164260349
• PubChem CID: 54697695

理论计算性质

• Acid pKa: 7.099419
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.084067576
• LogD (pH = 7.4): -0.5488345
• Log P: -0.07329501
• 摩尔折射率: 78.0624 cm^3
• 极化性: 29.774353 Å^3
• 极化表面积: 90.23 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: Rare Genuine Natural Compounds