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

• ChemBase编号: 397978
• 分子式: C25H26N2O4
• 平均质量: 418.48494
• 单一同位素质量: 418.18925732
• SMILES: c12c(OC(C2)CNC(=O)Cc2cc(c(cc2)OC)OC)ccc(c1)c1ncc(cc1)C
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cn1)C
• InChI: InChI=1S/C25H26N2O4/c1-16-4-7-21(26-14-16)18-6-9-22-19(12-18)13-20(31-22)15-27-25(28)11-17-5-8-23(29-2)24(10-17)30-3/h4-10,12,14,20H,11,13,15H2,1-3H3,(H,27,28)
• InChIKey: PBPYSXXVELTGCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1275215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6871002
• LogD (pH = 7.4): 3.7835233
• Log P: 3.784915
• 摩尔折射率: 118.1914 cm^3
• 极化性: 47.134224 Å^3
• 极化表面积: 69.68 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: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.88
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5