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

• ChemBase编号: 531846
• 分子式: C28H28FN3O3
• 平均质量: 473.5386232
• 单一同位素质量: 473.21146999
• SMILES: N1(C(=O)CCOc2ccccc2)Cc2c(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)CCOc1ccccc1
• InChI: InChI=1S/C28H28FN3O3/c1-20-25(18-31-27(33)12-11-21-7-5-6-10-26(21)29)24-13-15-32(19-22(24)17-30-20)28(34)14-16-35-23-8-3-2-4-9-23/h2-12,17H,13-16,18-19H2,1H3,(H,31,33)/b12-11+
• InChIKey: GNYYQNWBFYKNCI-VAWYXSNFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.682125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.124968
• LogD (pH = 7.4): 3.2931151
• Log P: 3.2957885
• 摩尔折射率: 133.8274 cm^3
• 极化性: 50.641 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -6.78
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8