2-(2-phenyl-1,3-thiazol-4-yl)-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 313393
• 分子式: C24H20N4O2S
• 平均质量: 428.5062
• 单一同位素质量: 428.1306969
• SMILES: n1c(scc1CC(=O)NCC1Oc2c(c3ncccn3)cccc2C1)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C24H20N4O2S/c29-21(13-18-15-31-24(28-18)16-6-2-1-3-7-16)27-14-19-12-17-8-4-9-20(22(17)30-19)23-25-10-5-11-26-23/h1-11,15,19H,12-14H2,(H,27,29)
• InChIKey: PREFNUDBVMVOAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1,3-thiazol-4-yl)-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2-phenyl-1,3-thiazol-4-yl)-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(2-phenyl-1,3-thiazol-4-yl)-N-{[7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.069479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2015176
• LogD (pH = 7.4): 4.20168
• Log P: 4.201682
• 摩尔折射率: 139.6299 cm^3
• 极化性: 46.82161 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -6.35
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6