2-(dimethylamino)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-methylphenyl)acetamide

• ChemBase编号: 322096
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c12nc(cn1CCS2)CNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCc1cn2c(n1)SCC2)C
• InChI: InChI=1S/C17H22N4OS/c1-12-5-4-6-13(9-12)15(20(2)3)16(22)18-10-14-11-21-7-8-23-17(21)19-14/h4-6,9,11,15H,7-8,10H2,1-3H3,(H,18,22)
• InChIKey: CETUMLVBGADVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-methylphenyl)acetamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(dimethylamino)-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.463263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42896795
• LogD (pH = 7.4): 2.0452282
• Log P: 2.3271449
• 摩尔折射率: 94.599 cm^3
• 极化性: 36.37507 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.93
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5