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

• ChemBase编号: 216972
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@@H](C(C)C)CO
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C20H23NO5/c1-10(2)16(8-22)21-19(23)6-15-12(4)14-5-13-11(3)9-25-17(13)7-18(14)26-20(15)24/h5,7,9-10,16,22H,6,8H2,1-4H3,(H,21,23)/t16-/m1/s1
• InChIKey: COMMYYXMSZOKAQ-MRXNPFEDSA-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-hydroxy-3-methylbutan-2-yl]acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide

登记号

• PubChem SID: 164272882
• PubChem CID: 8016462

理论计算性质

• Acid pKa: 14.506499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.305878
• LogD (pH = 7.4): 2.3058782
• Log P: 2.3058782
• 摩尔折射率: 96.762 cm^3
• 极化性: 38.399376 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