N-[2-(5-methoxy-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: 216986
• 分子式: C28H28N2O5
• 平均质量: 472.53232
• 单一同位素质量: 472.19982201
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCc1c3c([nH]c1)ccc(c3)OC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)cc1c(c3C)oc(c1C)C)c[nH]2
• InChI: InChI=1S/C28H28N2O5/c1-14-17(4)34-26-16(3)27-21(11-20(14)26)15(2)22(28(32)35-27)12-25(31)29-9-8-18-13-30-24-7-6-19(33-5)10-23(18)24/h6-7,10-11,13,30H,8-9,12H2,1-5H3,(H,29,31)
• InChIKey: JNWNMAOWLOJBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-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-methoxy-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: 164272896
• PubChem CID: 16407133

理论计算性质

• Acid pKa: 14.743727
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3591175
• LogD (pH = 7.4): 4.3591175
• Log P: 4.3591175
• 摩尔折射率: 134.1635 cm^3
• 极化性: 53.099777 Å^3
• 极化表面积: 93.56 Å^2
• 可自由旋转的化学键: 6
• 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