2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide

• ChemBase编号: 217538
• 分子式: C17H21NO6
• 平均质量: 335.35174
• 单一同位素质量: 335.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC)C
• InChI: InChI=1S/C17H21NO6/c1-9(8-19)18-14(20)7-12-10(2)11-5-6-13(22-3)16(23-4)15(11)24-17(12)21/h5-6,9,19H,7-8H2,1-4H3,(H,18,20)/t9-/m0/s1
• InChIKey: OCOLPOOAVQOBDL-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide

登记号

• PubChem SID: 164273448
• PubChem CID: 8016814

理论计算性质

• Acid pKa: 14.377714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4304955
• LogD (pH = 7.4): 0.4304955
• Log P: 0.43049553
• 摩尔折射率: 86.8105 cm^3
• 极化性: 33.6797 Å^3
• 极化表面积: 94.09 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