N-(butan-2-yl)-2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 214600
• 分子式: C17H21NO4
• 平均质量: 303.35294
• 单一同位素质量: 303.14705816
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NC(CC)C)C
• Canonical SMILES: CCC(NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)C
• InChI: InChI=1S/C17H21NO4/c1-5-10(3)18-15(20)8-12-11(4)16-13(19)6-9(2)7-14(16)22-17(12)21/h6-7,10,19H,5,8H2,1-4H3,(H,18,20)
• InChIKey: JHONEVVMLBULTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: 2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)-N-(sec-butyl)acetamide

登记号

• PubChem SID: 164270510
• PubChem CID: 6236246

理论计算性质

• Acid pKa: 7.6613073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5221605
• LogD (pH = 7.4): 2.3369138
• Log P: 2.5251265
• 摩尔折射率: 83.8865 cm^3
• 极化性: 32.17765 Å^3
• 极化表面积: 75.63 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: Derivatives & analogs of Natural Compounds