2-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 840298
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(sc(nc1C)N)CC(=O)N(Cc1cc(ccc1)C)C(C)C
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)Cc1sc(nc1C)N)C(C)C
• InChI: InChI=1S/C17H23N3OS/c1-11(2)20(10-14-7-5-6-12(3)8-14)16(21)9-15-13(4)19-17(18)22-15/h5-8,11H,9-10H2,1-4H3,(H2,18,19)
• InChIKey: RUVKUUYGLGBATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-isopropyl-N-[(3-methylphenyl)methyl]acetamide
• 别名: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-isopropyl-N-(3-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.838003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9836228
• LogD (pH = 7.4): 3.0398386
• Log P: 3.0406075
• 摩尔折射率: 91.5601 cm^3
• 极化性: 34.603535 Å^3
• 极化表面积: 59.22 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: 1
• Log P: 2.53
• LOG S: -3.67
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5