N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 220971
• 分子式: C25H27N3O5S
• 平均质量: 481.56398
• 单一同位素质量: 481.16714198
• SMILES: c1(sc(nc1C)c1cc(c(c(c1)OC)OC)OC)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1sc(nc1C)c1cc(OC)c(c(c1)OC)OC)c[nH]2
• InChI: InChI=1S/C25H27N3O5S/c1-14-23(34-25(28-14)16-10-20(31-3)22(33-5)21(11-16)32-4)24(29)26-9-8-15-13-27-19-7-6-17(30-2)12-18(15)19/h6-7,10-13,27H,8-9H2,1-5H3,(H,26,29)
• InChIKey: OJGYLXGHQUDQKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide

登记号

• PubChem SID: 164276881
• PubChem CID: 42507077

理论计算性质

• Acid pKa: 14.100506
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4761355
• LogD (pH = 7.4): 3.4761457
• Log P: 3.476146
• 摩尔折射率: 141.0256 cm^3
• 极化性: 51.54021 Å^3
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 9
• 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