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

• ChemBase编号: 217182
• 分子式: C28H28N2O5
• 平均质量: 472.53232
• 单一同位素质量: 472.19982201
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1c(=O)oc3c(c1C)cc1c(c3)oc(c1C)C)c[nH]2
• InChI: InChI=1S/C28H28N2O5/c1-15-17(3)34-25-13-26-22(12-21(15)25)16(2)20(28(32)35-26)6-8-27(31)29-10-9-18-14-30-24-7-5-19(33-4)11-23(18)24/h5,7,11-14,30H,6,8-10H2,1-4H3,(H,29,31)
• InChIKey: IRYLFUDGUQPVCC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273092
• PubChem CID: 16407290

理论计算性质

• Acid pKa: 15.2279625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2902646
• LogD (pH = 7.4): 4.290265
• Log P: 4.290265
• 摩尔折射率: 133.7233 cm^3
• 极化性: 53.176735 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