2-[3-({[(4-tert-butyl-1,3-thiazol-2-yl)methyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

• ChemBase编号: 787158
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: n1(c(c(c2c1cccc2)CNCc1nc(cs1)C(C)(C)C)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C20H26N4OS/c1-13-15(9-22-10-19-23-17(12-26-19)20(2,3)4)14-7-5-6-8-16(14)24(13)11-18(21)25/h5-8,12,22H,9-11H2,1-4H3,(H2,21,25)
• InChIKey: WFXAPVZYHCEICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[(4-tert-butyl-1,3-thiazol-2-yl)methyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[3-({[(4-tert-butyl-1,3-thiazol-2-yl)methyl]amino}methyl)-2-methylindol-1-yl]acetamide
• 别名: 2-[3-({[(4-tert-butyl-1,3-thiazol-2-yl)methyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.940999
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.97493756
• LogD (pH = 7.4): 2.6561592
• Log P: 3.1119738
• 摩尔折射率: 105.7876 cm^3
• 极化性: 42.043526 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.94
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 7