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

• ChemBase编号: 217812
• 分子式: C17H21NO6
• 平均质量: 335.35174
• 单一同位素质量: 335.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC)O
• InChI: InChI=1S/C17H21NO6/c1-10-13-4-3-12(23-2)7-15(13)24-17(22)14(10)5-6-16(21)18-8-11(20)9-19/h3-4,7,11,19-20H,5-6,8-9H2,1-2H3,(H,18,21)
• InChIKey: VPNXFZWWAAFRSP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273722
• PubChem CID: 16407807

理论计算性质

• Acid pKa: 13.9473715
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.014175298
• LogD (pH = 7.4): -0.014174625
• Log P: -0.014174493
• 摩尔折射率: 86.492 cm^3
• 极化性: 33.622314 Å^3
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 7
• 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