2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 211093
• 分子式: C15H17NO4
• 平均质量: 275.29978
• 单一同位素质量: 275.11575803
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O)C
• InChI: InChI=1S/C15H17NO4/c1-8(2)16-14(18)7-12-9(3)11-5-4-10(17)6-13(11)20-15(12)19/h4-6,8,17H,7H2,1-3H3,(H,16,18)
• InChIKey: NERHVUWWNSRPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-isopropylacetamide

登记号

• PubChem SID: 164267003
• PubChem CID: 6217015

理论计算性质

• Acid pKa: 7.7668056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4868543
• LogD (pH = 7.4): 1.3351072
• Log P: 1.4891827
• 摩尔折射率: 74.3213 cm^3
• 极化性: 28.5781 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3
• 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