N-[1-(1H-indol-3-yl)propan-2-yl]-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 218636
• 分子式: C28H28N2O4
• 平均质量: 456.53292
• 单一同位素质量: 456.20490739
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(Cc1c[nH]c3c1cccc3)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C28H28N2O4/c1-14(10-19-13-29-24-9-7-6-8-20(19)24)30-25(31)12-23-16(3)22-11-21-15(2)18(5)33-26(21)17(4)27(22)34-28(23)32/h6-9,11,13-14,29H,10,12H2,1-5H3,(H,30,31)
• InChIKey: DHWNNWBDNHYVOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-3-yl)propan-2-yl]-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[1-(1H-indol-3-yl)propan-2-yl]-2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164274546
• PubChem CID: 16408589

理论计算性质

• Acid pKa: 14.72673
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.933364
• LogD (pH = 7.4): 4.933364
• Log P: 4.933364
• 摩尔折射率: 132.1191 cm^3
• 极化性: 52.443413 Å^3
• 极化表面积: 84.33 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