2-(3,4-dimethoxyphenyl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 348435
• 分子式: C25H26N2O4
• 平均质量: 418.48494
• 单一同位素质量: 418.18925732
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CC(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C25H26N2O4/c1-16-6-5-11-26-24(16)20-8-4-7-18-14-19(31-25(18)20)15-27-23(28)13-17-9-10-21(29-2)22(12-17)30-3/h4-12,19H,13-15H2,1-3H3,(H,27,28)
• InChIKey: GODBFVNPBMZAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(3,4-dimethoxyphenyl)-N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.253921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7665095
• LogD (pH = 7.4): 3.7846777
• Log P: 3.784915
• 摩尔折射率: 118.1914 cm^3
• 极化性: 47.141212 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: 3.45
• LOG S: -5.78
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5