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

• ChemBase编号: 217561
• 分子式: C23H21NO5
• 平均质量: 391.41654
• 单一同位素质量: 391.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H21NO5/c1-13-12-28-20-10-21-17(8-16(13)20)14(2)18(23(27)29-21)9-22(26)24-19(11-25)15-6-4-3-5-7-15/h3-8,10,12,19,25H,9,11H2,1-2H3,(H,24,26)/t19-/m1/s1
• InChIKey: VILXOWJFFZAQOQ-LJQANCHMSA-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-[(1S)-2-hydroxy-1-phenylethyl]acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide

登记号

• PubChem SID: 164273471
• PubChem CID: 8016828

理论计算性质

• Acid pKa: 12.941227
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.786048
• LogD (pH = 7.4): 2.786047
• Log P: 2.786048
• 摩尔折射率: 107.6304 cm^3
• 极化性: 42.46134 Å^3
• 极化表面积: 88.77 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