N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 503470
• 分子式: C21H16N4O2S2
• 平均质量: 420.50734
• 单一同位素质量: 420.07146777
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCC1Oc2c(c3cncnc3)cccc2C1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C21H16N4O2S2/c26-20(17-11-29-21(25-17)18-5-2-6-28-18)24-10-15-7-13-3-1-4-16(19(13)27-15)14-8-22-12-23-9-14/h1-6,8-9,11-12,15H,7,10H2,(H,24,26)
• InChIKey: ZRTBITOBDYXNMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-{[7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.671748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3615265
• LogD (pH = 7.4): 3.3615434
• Log P: 3.3615437
• 摩尔折射率: 122.1935 cm^3
• 极化性: 44.131325 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -6.13
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5