2,3,4-trimethoxy-N-{[5-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 331227
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c1(c(c(c(cc1)OC)OC)OC)C(=O)NCC1Oc2c(cc(c3ncccc3C)cc2)C1
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NCC1Cc2c(O1)ccc(c2)c1ncccc1C
• InChI: InChI=1S/C25H26N2O5/c1-15-6-5-11-26-22(15)16-7-9-20-17(12-16)13-18(32-20)14-27-25(28)19-8-10-21(29-2)24(31-4)23(19)30-3/h5-12,18H,13-14H2,1-4H3,(H,27,28)
• InChIKey: RZRFDRKJIXPJBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,4-trimethoxy-N-{[5-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 2,3,4-trimethoxy-N-{[5-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 2,3,4-trimethoxy-N-{[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.916802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.532922
• LogD (pH = 7.4): 3.6454194
• Log P: 3.6470783
• 摩尔折射率: 120.6032 cm^3
• 极化性: 47.590534 Å^3
• 极化表面积: 78.91 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: 6
• 质子供体: 1
• Log P: 3.22
• LOG S: -6.29
• 极化表面积: 78.91 Å^2
• 可自由旋转的化学键: 4