3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}methyl)-4-methyl-2-oxo-2H-chromen-7-yl acetate

• ChemBase编号: 218929
• 分子式: C25H24N2O6
• 平均质量: 448.46786
• 单一同位素质量: 448.1634365
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)ccc(c3)OC(=O)C)c[nH]2
• InChI: InChI=1S/C25H24N2O6/c1-14-19-6-4-18(32-15(2)28)11-23(19)33-25(30)20(14)12-24(29)26-9-8-16-13-27-22-7-5-17(31-3)10-21(16)22/h4-7,10-11,13,27H,8-9,12H2,1-3H3,(H,26,29)
• InChIKey: VHGRORVZLKQMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}methyl)-4-methyl-2-oxo-2H-chromen-7-yl acetate
• IUPAC传统名: 3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}methyl)-4-methyl-2-oxochromen-7-yl acetate

登记号

• PubChem SID: 164274839
• PubChem CID: 16408869

理论计算性质

• Acid pKa: 14.710125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.580851
• LogD (pH = 7.4): 2.580851
• Log P: 2.580851
• 摩尔折射率: 121.2227 cm^3
• 极化性: 47.852425 Å^3
• 极化表面积: 106.72 Å^2
• 可自由旋转的化学键: 8
• 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