2,5-dimethoxy-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 379732
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4nccnc4)cc3)C2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(=O)NCC1Cc2c(O1)ccc(c2)c1cnccn1)OC
• InChI: InChI=1S/C22H21N3O4/c1-27-16-4-6-21(28-2)18(11-16)22(26)25-12-17-10-15-9-14(3-5-20(15)29-17)19-13-23-7-8-24-19/h3-9,11,13,17H,10,12H2,1-2H3,(H,25,26)
• InChIKey: FFLPDXWIRLRXCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethoxy-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 2,5-dimethoxy-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 2,5-dimethoxy-N-{[5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.709682
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0736494
• LogD (pH = 7.4): 2.0736554
• Log P: 2.0736556
• 摩尔折射率: 106.9419 cm^3
• 极化性: 42.414436 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: 2.83
• LOG S: -4.95
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 4