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

• ChemBase编号: 411922
• 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)COc3ccc(cc3)C)CC2)cnc1C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C26H29N3O4S/c1-19-8-10-23(11-9-19)33-17-26(30)29-13-12-24-22(16-29)14-27-20(2)25(24)15-28-34(31,32)18-21-6-4-3-5-7-21/h3-11,14,28H,12-13,15-18H2,1-2H3
• InChIKey: YFTVEDULVYROCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(4-methylphenoxy)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({3-methyl-7-[2-(4-methylphenoxy)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({3-methyl-7-[(4-methylphenoxy)acetyl]-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): 2.2724385
• LogD (pH = 7.4): 2.4382956
• Log P: 2.4417644
• 摩尔折射率: 131.874 cm^3
• 极化性: 51.494236 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: 2.63
• LOG S: -5.24
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7