2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(2S)-1-hydroxypropan-2-yl]acetamide

• ChemBase编号: 216927
• 分子式: C18H19NO5
• 平均质量: 329.34716
• 单一同位素质量: 329.12632271
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@H](CO)C
• Canonical SMILES: Cc1c(CC(=O)N[C@H](CO)C)c(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C18H19NO5/c1-9-8-23-15-6-16-13(4-12(9)15)11(3)14(18(22)24-16)5-17(21)19-10(2)7-20/h4,6,8,10,20H,5,7H2,1-3H3,(H,19,21)/t10-/m0/s1
• InChIKey: MVPYALYKKDKLEV-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(2S)-1-hydroxypropan-2-yl]acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[(2S)-1-hydroxypropan-2-yl]acetamide

登记号

• PubChem SID: 164272837
• PubChem CID: 8016437

理论计算性质

• Acid pKa: 14.479582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4183829
• LogD (pH = 7.4): 1.4183829
• Log P: 1.4183829
• 摩尔折射率: 87.7664 cm^3
• 极化性: 34.72202 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4
• 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