N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 218031
• 分子式: C25H25NO5
• 平均质量: 419.4697
• 单一同位素质量: 419.17327291
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)N[C@H](Cc1ccccc1)CO)C)c(co3)C)C
• Canonical SMILES: OC[C@@H](Cc1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C25H25NO5/c1-14-9-20-23(24-22(14)15(2)13-30-24)16(3)19(25(29)31-20)11-21(28)26-18(12-27)10-17-7-5-4-6-8-17/h4-9,13,18,27H,10-12H2,1-3H3,(H,26,28)/t18-/m1/s1
• InChIKey: GFZAKDUSWUNFCJ-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164273941
• PubChem CID: 16408014

理论计算性质

• Acid pKa: 14.480936
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5881305
• LogD (pH = 7.4): 3.5881305
• Log P: 3.5881307
• 摩尔折射率: 117.4266 cm^3
• 极化性: 46.072445 Å^3
• 极化表面积: 88.77 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