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

• ChemBase编号: 331407
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: n1c(CC(=O)NCc2cc3c(OC(C3)C)cc2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C16H18N2O2S/c1-10-5-13-6-12(3-4-15(13)20-10)8-17-16(19)7-14-9-21-11(2)18-14/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,19)
• InChIKey: AGDKOQWIOLTEGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2173429
• LogD (pH = 7.4): 2.2186837
• Log P: 2.218701
• 摩尔折射率: 82.1658 cm^3
• 极化性: 31.590752 Å^3
• 极化表面积: 51.22 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: 2.13
• LOG S: -3.23
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4