N-[2-(1H-indol-3-yl)ethyl]-4-[(7-methoxy-4-oxo-4H-chromen-3-yl)oxy]benzamide

• ChemBase编号: 220231
• 分子式: C27H22N2O5
• 平均质量: 454.47398
• 单一同位素质量: 454.15287181
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OC)Oc1ccc(C(=O)NCCc2c[nH]c3c2cccc3)cc1
• Canonical SMILES: COc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H22N2O5/c1-32-20-10-11-22-24(14-20)33-16-25(26(22)30)34-19-8-6-17(7-9-19)27(31)28-13-12-18-15-29-23-5-3-2-4-21(18)23/h2-11,14-16,29H,12-13H2,1H3,(H,28,31)
• InChIKey: ADRBZXQQQXTPTG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276141
• PubChem CID: 17572056

理论计算性质

• Acid pKa: 14.87819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2550497
• LogD (pH = 7.4): 4.25505
• Log P: 4.25505
• 摩尔折射率: 128.4078 cm^3
• 极化性: 49.697987 Å^3
• 极化表面积: 89.65 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