(2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}prop-2-enamide

• ChemBase编号: 864596
• 分子式: C28H26FN3O4
• 平均质量: 487.5221432
• 单一同位素质量: 487.19073455
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1Cc2c(c(CNC(=O)/C=C/c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1ccccc1F)NCc1c(C)ncc2c1CCN(C2)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C28H26FN3O4/c1-17-21(14-31-26(34)10-9-18-5-2-3-6-23(18)29)20-11-12-32(15-19(20)13-30-17)28(35)22-16-36-25-8-4-7-24(33)27(22)25/h2-3,5-6,9-10,13,16H,4,7-8,11-12,14-15H2,1H3,(H,31,34)/b10-9+
• InChIKey: PQXOVLAJPIBGEN-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}prop-2-enamide
• IUPAC传统名: (2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}prop-2-enamide
• 别名: (2E)-3-(2-fluorophenyl)-N-({3-methyl-7-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.1381035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4374685
• LogD (pH = 7.4): 2.6055915
• Log P: 2.6082647
• 摩尔折射率: 134.65 cm^3
• 极化性: 49.669613 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.73
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5