N-(2-hydroxy-3-methoxypropyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 217793
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCC(O)COC)C)c(co3)C)C
• Canonical SMILES: COCC(CNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)O
• InChI: InChI=1S/C20H23NO6/c1-10-5-15-18(19-17(10)11(2)8-26-19)12(3)14(20(24)27-15)6-16(23)21-7-13(22)9-25-4/h5,8,13,22H,6-7,9H2,1-4H3,(H,21,23)
• InChIKey: MFIPNGHTKNZBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-3-methoxypropyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-(2-hydroxy-3-methoxypropyl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164273703
• PubChem CID: 16407788

理论计算性质

• Acid pKa: 13.976354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5280207
• LogD (pH = 7.4): 1.5280206
• Log P: 1.5280207
• 摩尔折射率: 99.1025 cm^3
• 极化性: 39.034046 Å^3
• 极化表面积: 98.0 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