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

• ChemBase编号: 354832
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)CSC)cc1
• Canonical SMILES: CSCC(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C18H21N3O2S/c1-11-8-19-12(2)18(21-11)13-4-5-16-14(6-13)7-15(23-16)9-20-17(22)10-24-3/h4-6,8,15H,7,9-10H2,1-3H3,(H,20,22)
• InChIKey: CGTNSJFBRCXEDD-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-(methylsulfanyl)acetamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)acetamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.960324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.411105
• LogD (pH = 7.4): 1.4111383
• Log P: 1.4111388
• 摩尔折射率: 95.0082 cm^3
• 极化性: 38.279236 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.83
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4