2-{[(dimethyl-1,3-thiazol-5-yl)methyl]amino}-N-[(4-acetamidophenyl)methyl]acetamide

• ChemBase编号: 830243
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(c(sc1C)CNCC(=O)NCc1ccc(NC(=O)C)cc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)NC(=O)C)CNCc1sc(nc1C)C
• InChI: InChI=1S/C17H22N4O2S/c1-11-16(24-13(3)20-11)9-18-10-17(23)19-8-14-4-6-15(7-5-14)21-12(2)22/h4-7,18H,8-10H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: WBKBGKGEMIMPRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(dimethyl-1,3-thiazol-5-yl)methyl]amino}-N-[(4-acetamidophenyl)methyl]acetamide
• IUPAC传统名: 2-{[(dimethyl-1,3-thiazol-5-yl)methyl]amino}-N-[(4-acetamidophenyl)methyl]acetamide
• 别名: N-[4-(acetylamino)benzyl]-2-{[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 14.271675
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6166183
• LogD (pH = 7.4): 0.036865883
• Log P: 0.434162
• 摩尔折射率: 95.6098 cm^3
• 极化性: 36.209965 Å^3
• 极化表面积: 83.12 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: 4
• 质子供体: 3
• Log P: 0.81
• LOG S: -2.42
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7