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

• ChemBase编号: 397351
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3cc(ccc3)C)CC2)cnc1C)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)C)C
• InChI: InChI=1S/C19H23N3O3S/c1-13-5-4-6-15(9-13)19(23)22-8-7-17-16(12-22)10-20-14(2)18(17)11-21-26(3,24)25/h4-6,9-10,21H,7-8,11-12H2,1-3H3
• InChIKey: NZNJRVUURRSXFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(3-methylbenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[3-methyl-7-(3-methylbenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}methanesulfonamide
• 别名: N-{[3-methyl-7-(3-methylbenzoyl)-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): 0.73308253
• LogD (pH = 7.4): 0.8994897
• Log P: 0.90237284
• 摩尔折射率: 101.846 cm^3
• 极化性: 39.179684 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.09
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3