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

• ChemBase编号: 695011
• 分子式: C22H23N3O3S2
• 平均质量: 441.56632
• 单一同位素质量: 441.11808361
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3cscc3)CC2)cnc1C)Cc1ccccc1
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C2)C(=O)c1cscc1
• InChI: InChI=1S/C22H23N3O3S2/c1-16-21(12-24-30(27,28)15-17-5-3-2-4-6-17)20-7-9-25(13-19(20)11-23-16)22(26)18-8-10-29-14-18/h2-6,8,10-11,14,24H,7,9,12-13,15H2,1H3
• InChIKey: YNGKPZAAJSCANY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.078611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8767512
• LogD (pH = 7.4): 2.0425875
• Log P: 2.0460558
• 摩尔折射率: 118.647 cm^3
• 极化性: 45.6778 Å^3
• 极化表面积: 79.37 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.29
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5