2-(1H-imidazol-1-yl)-N-{[3-methyl-7-(4-phenylbenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}acetamide

• ChemBase编号: 389358
• 分子式: C28H27N5O2
• 平均质量: 465.54628
• 单一同位素质量: 465.21647513
• SMILES: N1(C(=O)c2ccc(cc2)c2ccccc2)Cc2c(c(CNC(=O)Cn3cncc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cn1cncc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H27N5O2/c1-20-26(16-31-27(34)18-32-14-12-29-19-32)25-11-13-33(17-24(25)15-30-20)28(35)23-9-7-22(8-10-23)21-5-3-2-4-6-21/h2-10,12,14-15,19H,11,13,16-18H2,1H3,(H,31,34)
• InChIKey: ZXNNQQZIKKYLBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-N-{[3-methyl-7-(4-phenylbenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(imidazol-1-yl)-N-{[3-methyl-7-(4-phenylbenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}acetamide
• 别名: N-{[7-(4-biphenylylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.625807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6262884
• LogD (pH = 7.4): 2.2588615
• Log P: 2.3209188
• 摩尔折射率: 135.6904 cm^3
• 极化性: 52.501762 Å^3
• 极化表面积: 80.12 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: 2.56
• LOG S: -6.06
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6