N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 741545
• 分子式: C22H22N4O2S
• 平均质量: 406.50068
• 单一同位素质量: 406.14634696
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)CSc2ncccc2)cc1
• Canonical SMILES: O=C(CSc1ccccn1)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C22H22N4O2S/c1-14-11-24-15(2)22(26-14)16-6-7-19-17(9-16)10-18(28-19)12-25-20(27)13-29-21-5-3-4-8-23-21/h3-9,11,18H,10,12-13H2,1-2H3,(H,25,27)
• InChIKey: ZVFRWVQJEGBEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.725464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1629255
• LogD (pH = 7.4): 2.1657708
• Log P: 2.1658072
• 摩尔折射率: 113.09 cm^3
• 极化性: 45.134384 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: 3.06
• LOG S: -5.99
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6