(2E)-3-(3,4-dimethoxyphenyl)-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-enamide

• ChemBase编号: 494103
• 分子式: C26H26N2O4
• 平均质量: 430.49564
• 单一同位素质量: 430.18925732
• SMILES: c12c(c3ncc(cc3)C)cccc2CC(O1)CNC(=O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)NCC2Cc3c(O2)c(ccc3)c2ccc(cn2)C)ccc1OC
• InChI: InChI=1S/C26H26N2O4/c1-17-7-10-22(27-15-17)21-6-4-5-19-14-20(32-26(19)21)16-28-25(29)12-9-18-8-11-23(30-2)24(13-18)31-3/h4-13,15,20H,14,16H2,1-3H3,(H,28,29)/b12-9+
• InChIKey: CQFFYDNTMSENEZ-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-dimethoxyphenyl)-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-enamide
• IUPAC传统名: (2E)-3-(3,4-dimethoxyphenyl)-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-enamide
• 别名: (2E)-3-(3,4-dimethoxyphenyl)-N-{[7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acrylamide

理论计算性质

JChem

• Acid pKa: 15.228479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.294505
• LogD (pH = 7.4): 4.3098083
• Log P: 4.310007
• 摩尔折射率: 123.8857 cm^3
• 极化性: 48.82128 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: 4.67
• LOG S: -6.58
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5