N-{[7-(2-methoxy-2-phenylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 643607
• 分子式: C26H29N3O4S
• 平均质量: 479.59116
• 单一同位素质量: 479.18787742
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)C(c3ccccc3)OC)CC2)cnc1C)Cc1ccccc1
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)Cc1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C26H29N3O4S/c1-19-24(16-28-34(31,32)18-20-9-5-3-6-10-20)23-13-14-29(17-22(23)15-27-19)26(30)25(33-2)21-11-7-4-8-12-21/h3-12,15,25,28H,13-14,16-18H2,1-2H3
• InChIKey: JEQNNJJQYLJJQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-methoxy-2-phenylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[7-(2-methoxy-2-phenylacetyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-({7-[methoxy(phenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.078622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0044222
• LogD (pH = 7.4): 2.1702785
• Log P: 2.1737473
• 摩尔折射率: 131.682 cm^3
• 极化性: 51.58049 Å^3
• 极化表面积: 88.6 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: 6
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.49
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6