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

• ChemBase编号: 358630
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)CCC2CCCCC2)cc1
• Canonical SMILES: O=C(CCC1CCCCC1)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C24H31N3O2/c1-16-14-25-17(2)24(27-16)19-9-10-22-20(12-19)13-21(29-22)15-26-23(28)11-8-18-6-4-3-5-7-18/h9-10,12,14,18,21H,3-8,11,13,15H2,1-2H3,(H,26,28)
• InChIKey: RGLFZGPPFJXCDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.406086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5442026
• LogD (pH = 7.4): 3.544236
• Log P: 3.5442364
• 摩尔折射率: 112.9063 cm^3
• 极化性: 45.5511 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: 4.82
• LOG S: -6.6
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6