(2E)-N-({7-[3-(dimethylamino)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide

• ChemBase编号: 361380
• 分子式: C28H30N4O2
• 平均质量: 454.5634
• 单一同位素质量: 454.23687622
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C28H30N4O2/c1-20-26(18-30-27(33)13-12-21-8-5-4-6-9-21)25-14-15-32(19-23(25)17-29-20)28(34)22-10-7-11-24(16-22)31(2)3/h4-13,16-17H,14-15,18-19H2,1-3H3,(H,30,33)/b13-12+
• InChIKey: DQDKHGQDTHGQPH-OUKQBFOZSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({7-[3-(dimethylamino)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide
• IUPAC传统名: (2E)-N-({7-[3-(dimethylamino)benzoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide
• 别名: (2E)-N-({7-[3-(dimethylamino)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylacrylamide

理论计算性质

JChem

• Acid pKa: 15.236529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1833277
• LogD (pH = 7.4): 3.3586233
• Log P: 3.3613884
• 摩尔折射率: 138.0486 cm^3
• 极化性: 51.235336 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -7.31
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5