N-(2,3-dihydroxypropyl)-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase编号: 219171
• 分子式: C16H19NO6
• 平均质量: 321.32516
• 单一同位素质量: 321.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O)O
• InChI: InChI=1S/C16H19NO6/c1-9-12-3-2-10(19)6-14(12)23-16(22)13(9)4-5-15(21)17-7-11(20)8-18/h2-3,6,11,18-20H,4-5,7-8H2,1H3,(H,17,21)
• InChIKey: RQTLWWXXFXUQSF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275081
• PubChem CID: 16409089

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.16234924
• LogD (pH = 7.4): -0.31143704
• Log P: -0.16006854
• 摩尔折射率: 82.0097 cm^3
• 极化性: 31.724564 Å^3
• 极化表面积: 116.09 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