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

• ChemBase编号: 214553
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCCC(C)C)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCCC(C)C
• InChI: InChI=1S/C19H25NO4/c1-11(2)6-7-20-17(21)10-14-13(4)18-15(23-5)8-12(3)9-16(18)24-19(14)22/h8-9,11H,6-7,10H2,1-5H3,(H,20,21)
• InChIKey: HXYBFROVWBSNFZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270463
• PubChem CID: 4967829

理论计算性质

• Acid pKa: 14.736892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9860332
• LogD (pH = 7.4): 2.9860332
• Log P: 2.9860332
• 摩尔折射率: 93.0996 cm^3
• 极化性: 35.925117 Å^3
• 极化表面积: 64.63 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