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

• ChemBase编号: 217778
• 分子式: C18H19NO6
• 平均质量: 345.34656
• 单一同位素质量: 345.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)O
• InChI: InChI=1S/C18H19NO6/c1-9-8-24-15-5-16-13(3-12(9)15)10(2)14(18(23)25-16)4-17(22)19-6-11(21)7-20/h3,5,8,11,20-21H,4,6-7H2,1-2H3,(H,19,22)
• InChIKey: FIHDTINUMCECJV-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}acetamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164273688
• PubChem CID: 16407774

理论计算性质

• Acid pKa: 13.898253
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.37147287
• LogD (pH = 7.4): 0.37147275
• Log P: 0.3714729
• 摩尔折射率: 89.3101 cm^3
• 极化性: 35.365498 Å^3
• 极化表面积: 109.0 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