N-[1-(1H-indol-3-yl)propan-2-yl]-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 219664
• 分子式: C28H28N2O4
• 平均质量: 456.53292
• 单一同位素质量: 456.20490739
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NC(Cc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)NC(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C28H28N2O4/c1-14-10-23-26(27-25(14)16(3)18(5)33-27)17(4)21(28(32)34-23)12-24(31)30-15(2)11-19-13-29-22-9-7-6-8-20(19)22/h6-10,13,15,29H,11-12H2,1-5H3,(H,30,31)
• InChIKey: LEGFFHZHBXHEPG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275574
• PubChem CID: 16409555

理论计算性质

• Acid pKa: 14.6742735
• 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: 52.44399 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