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

• ChemBase编号: 386605
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4ncc(cc4)C)cc3)C2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cn1)C
• InChI: InChI=1S/C24H24N2O4/c1-15-4-8-21(25-13-15)16-5-9-22-17(10-16)11-19(30-22)14-26-24(27)20-7-6-18(28-2)12-23(20)29-3/h4-10,12-13,19H,11,14H2,1-3H3,(H,26,27)
• InChIKey: ZDGSWNLLYSTVKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.211614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7069347
• LogD (pH = 7.4): 3.8033578
• Log P: 3.8047495
• 摩尔折射率: 114.14 cm^3
• 极化性: 45.07246 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.26
• LOG S: -6.2
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 4