2-(phenylsulfanyl)-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 531635
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: c12c(OC(C2)CNC(=O)CSc2ccccc2)ccc(c1)c1nccnc1
• Canonical SMILES: O=C(CSc1ccccc1)NCC1Cc2c(O1)ccc(c2)c1cnccn1
• InChI: InChI=1S/C21H19N3O2S/c25-21(14-27-18-4-2-1-3-5-18)24-12-17-11-16-10-15(6-7-20(16)26-17)19-13-22-8-9-23-19/h1-10,13,17H,11-12,14H2,(H,24,25)
• InChIKey: KFUBTELOMUGIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylsulfanyl)-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(phenylsulfanyl)-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(phenylthio)-N-{[5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.941258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5262756
• LogD (pH = 7.4): 2.5262818
• Log P: 2.5262818
• 摩尔折射率: 105.7504 cm^3
• 极化性: 42.49807 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.89
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6