N-[(5-methylthiophen-2-yl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 716313
• 分子式: C17H16N2OS2
• 平均质量: 328.45174
• 单一同位素质量: 328.07040514
• SMILES: n1c(scc1CC(=O)NCc1sc(cc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NCc1ccc(s1)C
• InChI: InChI=1S/C17H16N2OS2/c1-12-7-8-15(22-12)10-18-16(20)9-14-11-21-17(19-14)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,18,20)
• InChIKey: VTGZQZZXVHESJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.213118
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.380207
• LogD (pH = 7.4): 4.3803544
• Log P: 4.3803563
• 摩尔折射率: 100.5813 cm^3
• 极化性: 35.11205 Å^3
• 极化表面积: 41.99 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: 3.31
• LOG S: -5.49
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5