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

• ChemBase编号: 754381
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: c1(c(c(c(cc1)OC)OC)OC)C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C25H27N3O5/c1-14-12-26-15(2)22(28-14)16-6-8-20-17(10-16)11-18(33-20)13-27-25(29)19-7-9-21(30-3)24(32-5)23(19)31-4/h6-10,12,18H,11,13H2,1-5H3,(H,27,29)
• InChIKey: JXADIAOFBUEMMW-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}-2,3,4-trimethoxybenzamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4-trimethoxybenzamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3,4-trimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.916802
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.178691
• LogD (pH = 7.4): 2.1787243
• Log P: 2.1787248
• 摩尔折射率: 122.5881 cm^3
• 极化性: 48.467457 Å^3
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.79
• LOG S: -6.31
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 4