3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 219086
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCc1c2c([nH]c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C24H24N2O5/c1-14-18-5-3-16(27)11-22(18)31-24(29)19(14)7-8-23(28)25-10-9-15-13-26-21-12-17(30-2)4-6-20(15)21/h3-6,11-13,26-27H,7-10H2,1-2H3,(H,25,28)
• InChIKey: CAFPOBRCAMBWTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164274996
• PubChem CID: 16409004

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.112313
• LogD (pH = 7.4): 2.9632251
• Log P: 3.1145935
• 摩尔折射率: 116.6722 cm^3
• 极化性: 45.867218 Å^3
• 极化表面积: 100.65 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