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

• ChemBase编号: 753885
• 分子式: C19H18N4O2S2
• 平均质量: 398.50182
• 单一同位素质量: 398.08711784
• SMILES: c12c(c3nccnc3)cccc2CC(O1)CNC(=O)CSc1nc(cs1)C
• Canonical SMILES: O=C(CSc1scc(n1)C)NCC1Cc2c(O1)c(ccc2)c1cnccn1
• InChI: InChI=1S/C19H18N4O2S2/c1-12-10-26-19(23-12)27-11-17(24)22-8-14-7-13-3-2-4-15(18(13)25-14)16-9-20-5-6-21-16/h2-6,9-10,14H,7-8,11H2,1H3,(H,22,24)
• InChIKey: SDADDKMXNNJWAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.657124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0006518
• LogD (pH = 7.4): 2.0006943
• Log P: 2.0006948
• 摩尔折射率: 105.0236 cm^3
• 极化性: 42.057453 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: 2.72
• LOG S: -5.07
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6