2-(dimethylamino)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-(3-methylphenyl)acetamide

• ChemBase编号: 390482
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c12n(cc(n1)CNC(=O)C(c1cc(ccc1)C)N(C)C)cc(s2)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCc1nc2n(c1)cc(s2)C)N(C)C
• InChI: InChI=1S/C18H22N4OS/c1-12-6-5-7-14(8-12)16(21(3)4)17(23)19-9-15-11-22-10-13(2)24-18(22)20-15/h5-8,10-11,16H,9H2,1-4H3,(H,19,23)
• InChIKey: WYDFPGGBFNXSOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.489989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9271763
• LogD (pH = 7.4): 2.524888
• Log P: 2.8065479
• 摩尔折射率: 108.7918 cm^3
• 极化性: 37.02267 Å^3
• 极化表面积: 49.64 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: 2.79
• LOG S: -4.08
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5