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

• ChemBase编号: 217470
• 分子式: C27H25ClN2O4
• 平均质量: 476.9514
• 单一同位素质量: 476.15028497
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCc1c3c([nH]c1)ccc(c3)Cl)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C27H25ClN2O4/c1-13-16(4)33-25-15(3)26-20(10-19(13)25)14(2)21(27(32)34-26)11-24(31)29-8-7-17-12-30-23-6-5-18(28)9-22(17)23/h5-6,9-10,12,30H,7-8,11H2,1-4H3,(H,29,31)
• InChIKey: YPLYCBGTDUYDFK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273380
• PubChem CID: 16407496

理论计算性质

• Acid pKa: 14.527159
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.1208334
• LogD (pH = 7.4): 5.1208334
• Log P: 5.1208334
• 摩尔折射率: 132.5051 cm^3
• 极化性: 52.439793 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds