N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 350988
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)c1coc2c1C(=O)CCC2)C
• InChI: InChI=1S/C24H23N3O4/c1-13-10-25-14(2)23(27-13)15-6-7-20-16(8-15)9-17(31-20)11-26-24(29)18-12-30-21-5-3-4-19(28)22(18)21/h6-8,10,12,17H,3-5,9,11H2,1-2H3,(H,26,29)
• InChIKey: GEKOHQKAYCDBCU-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}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.399803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8639228
• LogD (pH = 7.4): 1.8639557
• Log P: 1.8639566
• 摩尔折射率: 114.0121 cm^3
• 极化性: 44.47382 Å^3
• 极化表面积: 94.32 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: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.06
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 4