2-chloro-5-acetamido-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase编号: 612106
• 分子式: C17H20ClN3O2S
• 平均质量: 365.8776
• 单一同位素质量: 365.09647558
• SMILES: c1(C(=O)N(Cc2nc(sc2)C(C)C)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N(Cc1csc(n1)C(C)C)C)Cl
• InChI: InChI=1S/C17H20ClN3O2S/c1-10(2)16-20-13(9-24-16)8-21(4)17(23)14-7-12(19-11(3)22)5-6-15(14)18/h5-7,9-10H,8H2,1-4H3,(H,19,22)
• InChIKey: DGLJUFCCKNKJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylbenzamide
• 别名: 5-(acetylamino)-2-chloro-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.009185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9437237
• LogD (pH = 7.4): 2.9443104
• Log P: 2.9443178
• 摩尔折射率: 97.5385 cm^3
• 极化性: 36.474564 Å^3
• 极化表面积: 62.3 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: 2.88
• LOG S: -4.33
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5