N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 693208
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)C
• InChI: InChI=1S/C20H25N3OS/c1-6-16-17(25-14(5)23-16)10-21-18(24)9-15-13(4)22-20-12(3)8-7-11(2)19(15)20/h7-8,22H,6,9-10H2,1-5H3,(H,21,24)
• InChIKey: TVJBKBUQZVZRHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.572627
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8222032
• LogD (pH = 7.4): 3.8235524
• Log P: 3.8235698
• 摩尔折射率: 103.6673 cm^3
• 极化性: 40.279087 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.82
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5