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

• ChemBase编号: 214365
• 分子式: C16H19NO5
• 平均质量: 305.32576
• 单一同位素质量: 305.12632271
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NC(CC)C)C
• Canonical SMILES: CCC(NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)C
• InChI: InChI=1S/C16H19NO5/c1-4-8(2)17-14(20)7-11-9(3)15-12(19)5-10(18)6-13(15)22-16(11)21/h5-6,8,18-19H,4,7H2,1-3H3,(H,17,20)
• InChIKey: HTWNYUQJPLDNLX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270275
• PubChem CID: 6221952

理论计算性质

• Acid pKa: 7.3986845
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7027243
• LogD (pH = 7.4): 1.3999974
• Log P: 1.7081398
• 摩尔折射率: 80.8262 cm^3
• 极化性: 31.050024 Å^3
• 极化表面积: 95.86 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