2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide

• ChemBase编号: 724241
• 分子式: C17H20N2O2S2
• 平均质量: 348.4829
• 单一同位素质量: 348.09661989
• SMILES: n1c(scc1CC(=O)NCc1cc2c(OC(C2)C)cc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C17H20N2O2S2/c1-3-22-17-19-14(10-23-17)8-16(20)18-9-12-4-5-15-13(7-12)6-11(2)21-15/h4-5,7,10-11H,3,6,8-9H2,1-2H3,(H,18,20)
• InChIKey: YKYLMGAZQNDWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.789112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6611161
• LogD (pH = 7.4): 3.661133
• Log P: 3.6611333
• 摩尔折射率: 94.7551 cm^3
• 极化性: 36.58766 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.57
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6