N-({3-methyl-7-[3-(3-methylphenyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide

• ChemBase编号: 338434
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3cc(c4cc(ccc4)C)ccc3)CC2)cnc1C)C
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)C)C
• InChI: InChI=1S/C25H27N3O3S/c1-17-6-4-7-19(12-17)20-8-5-9-21(13-20)25(29)28-11-10-23-22(16-28)14-26-18(2)24(23)15-27-32(3,30)31/h4-9,12-14,27H,10-11,15-16H2,1-3H3
• InChIKey: HYYJKBHDYHKRBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[3-(3-methylphenyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({3-methyl-7-[3-(3-methylphenyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• 别名: N-({3-methyl-7-[(3'-methyl-3-biphenylyl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.620017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.380308
• LogD (pH = 7.4): 2.546715
• Log P: 2.5495982
• 摩尔折射率: 126.9822 cm^3
• 极化性: 50.106983 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.93
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4