N-(1-hydroxy-2-methylpropan-2-yl)-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase编号: 218559
• 分子式: C17H21NO5
• 平均质量: 319.35234
• 单一同位素质量: 319.14197278
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O)(C)C
• InChI: InChI=1S/C17H21NO5/c1-10-12-5-4-11(20)8-14(12)23-16(22)13(10)6-7-15(21)18-17(2,3)9-19/h4-5,8,19-20H,6-7,9H2,1-3H3,(H,18,21)
• InChIKey: LVSGMZNQKJNIHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide

登记号

• PubChem SID: 164274469
• PubChem CID: 16408516

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1651372
• LogD (pH = 7.4): 1.0160497
• Log P: 1.1674181
• 摩尔折射率: 85.1042 cm^3
• 极化性: 32.896378 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 5
• 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