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

• ChemBase编号: 218277
• 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)CCC(=O)NCCc1c3c([nH]c1)cc(cc3)OC)C)cc1c(c2C)occ1C
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C28H28N2O5/c1-15-14-34-26-17(3)27-23(12-22(15)26)16(2)20(28(32)35-27)7-8-25(31)29-10-9-18-13-30-24-11-19(33-4)5-6-21(18)24/h5-6,11-14,30H,7-10H2,1-4H3,(H,29,31)
• InChIKey: ODQVIDVDQMLNBW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274187
• PubChem CID: 16408250

理论计算性质

• Acid pKa: 15.240122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6041245
• LogD (pH = 7.4): 4.604125
• Log P: 4.604125
• 摩尔折射率: 133.6148 cm^3
• 极化性: 53.179073 Å^3
• 极化表面积: 93.56 Å^2
• 可自由旋转的化学键: 7
• 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