N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-1-ene-1-carboxamide

• ChemBase编号: 337256
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)C2=CCCCC2)cc1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)C1=CCCCC1)C
• InChI: InChI=1S/C22H25N3O2/c1-14-12-23-15(2)21(25-14)17-8-9-20-18(10-17)11-19(27-20)13-24-22(26)16-6-4-3-5-7-16/h6,8-10,12,19H,3-5,7,11,13H2,1-2H3,(H,24,26)
• InChIKey: WWAGNGMRBFEXAD-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}cyclohex-1-ene-1-carboxamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-1-ene-1-carboxamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.222247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.761419
• LogD (pH = 7.4): 2.7614536
• Log P: 2.761454
• 摩尔折射率: 104.6061 cm^3
• 极化性: 41.623886 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -6.52
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4