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

• ChemBase编号: 445903
• 分子式: C26H25N3O4S
• 平均质量: 475.5594
• 单一同位素质量: 475.1565773
• SMILES: c1(C(=O)N2Cc3c(c(CNS(=O)(=O)Cc4ccccc4)c(nc3)C)CC2)oc2c(c1)cccc2
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C2)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C26H25N3O4S/c1-18-23(15-28-34(31,32)17-19-7-3-2-4-8-19)22-11-12-29(16-21(22)14-27-18)26(30)25-13-20-9-5-6-10-24(20)33-25/h2-10,13-14,28H,11-12,15-17H2,1H3
• InChIKey: RHHPKVINROWLPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.07861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1754363
• LogD (pH = 7.4): 2.3412702
• Log P: 2.3447382
• 摩尔折射率: 130.2598 cm^3
• 极化性: 51.375183 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -6.19
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5