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

• ChemBase编号: 384059
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c12c(OC(C2)CNC(=O)COc2ccc(cc2)OC)ccc(c1)c1ncc(cc1)C
• Canonical SMILES: COc1ccc(cc1)OCC(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cn1)C
• InChI: InChI=1S/C24H24N2O4/c1-16-3-9-22(25-13-16)17-4-10-23-18(11-17)12-21(30-23)14-26-24(27)15-29-20-7-5-19(28-2)6-8-20/h3-11,13,21H,12,14-15H2,1-2H3,(H,26,27)
• InChIKey: NSYGSNYYAWKWMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.887204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5273352
• LogD (pH = 7.4): 3.623758
• Log P: 3.62515
• 摩尔折射率: 112.9684 cm^3
• 极化性: 45.291348 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: 4.36
• LOG S: -5.22
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 6