N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-{2-[4-(propan-2-yl)phenyl]-1,3-thiazol-4-yl}acetamide

• ChemBase编号: 221174
• 分子式: C25H27N3O2S
• 平均质量: 433.56578
• 单一同位素质量: 433.18239812
• SMILES: n1c(scc1CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)c1ccc(cc1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1csc(n1)c1ccc(cc1)C(C)C)c[nH]2
• InChI: InChI=1S/C25H27N3O2S/c1-16(2)17-4-6-18(7-5-17)25-28-20(15-31-25)12-24(29)26-11-10-19-14-27-23-9-8-21(30-3)13-22(19)23/h4-9,13-16,27H,10-12H2,1-3H3,(H,26,29)
• InChIKey: RSQFEOZNIOIZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-{2-[4-(propan-2-yl)phenyl]-1,3-thiazol-4-yl}acetamide
• IUPAC传统名: 2-[2-(4-isopropylphenyl)-1,3-thiazol-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164277084
• PubChem CID: 42507302

理论计算性质

• Acid pKa: 15.36571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.2962165
• LogD (pH = 7.4): 5.296373
• Log P: 5.2963753
• 摩尔折射率: 135.1306 cm^3
• 极化性: 49.728153 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds