N-(2,3-dihydroxypropyl)-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-methylacetamide

• ChemBase编号: 218514
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C)O
• InChI: InChI=1S/C19H21NO6/c1-10-9-25-16-6-17-14(4-13(10)16)11(2)15(19(24)26-17)5-18(23)20(3)7-12(22)8-21/h4,6,9,12,21-22H,5,7-8H2,1-3H3
• InChIKey: RZKLAPWSIGZQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-methylacetamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-methylacetamide

登记号

• PubChem SID: 164274424
• PubChem CID: 16408474

理论计算性质

• Acid pKa: 13.913891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5951489
• LogD (pH = 7.4): 0.5951488
• Log P: 0.595149
• 摩尔折射率: 94.2068 cm^3
• 极化性: 37.20047 Å^3
• 极化表面积: 100.21 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