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

• ChemBase编号: 518763
• 分子式: C16H16N2O2S
• 平均质量: 300.37544
• 单一同位素质量: 300.09324876
• SMILES: c1(c(c2c(o1)cccc2)C)CNC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C16H16N2O2S/c1-10-13-5-3-4-6-14(13)20-15(10)8-17-16(19)7-12-9-21-11(2)18-12/h3-6,9H,7-8H2,1-2H3,(H,17,19)
• InChIKey: ILBNCACKYLUJPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.409984
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5110965
• LogD (pH = 7.4): 2.5124369
• Log P: 2.5124545
• 摩尔折射率: 81.734 cm^3
• 极化性: 32.321415 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.23
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4