N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dimethoxybenzamide

• ChemBase编号: 326926
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: c12c(c3nc(cnc3C)C)cccc2CC(O1)CNC(=O)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1Cc2c(O1)c(ccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C24H25N3O4/c1-14-12-25-15(2)21(27-14)18-8-5-7-16-11-17(31-22(16)18)13-26-24(28)19-9-6-10-20(29-3)23(19)30-4/h5-10,12,17H,11,13H2,1-4H3,(H,26,28)
• InChIKey: WTJLVUYSMPRQQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dimethoxybenzamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dimethoxybenzamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.789434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3363786
• LogD (pH = 7.4): 2.3363957
• Log P: 2.336396
• 摩尔折射率: 116.1249 cm^3
• 极化性: 45.951954 Å^3
• 极化表面积: 82.57 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: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -5.67
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 4