N-({3-methyl-7-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide

• ChemBase编号: 690633
• 分子式: C24H28N4O3S2
• 平均质量: 484.63412
• 单一同位素质量: 484.16028278
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)Cc3nc(sc3)c3ccccc3)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C24H28N4O3S2/c1-3-11-33(30,31)26-14-22-17(2)25-13-19-15-28(10-9-21(19)22)23(29)12-20-16-32-24(27-20)18-7-5-4-6-8-18/h4-8,13,16,26H,3,9-12,14-15H2,1-2H3
• InChIKey: LAUMQPJOCGSSTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide
• IUPAC传统名: N-({3-methyl-7-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide
• 别名: N-({3-methyl-7-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.539872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3005862
• LogD (pH = 7.4): 2.4671173
• Log P: 2.4700499
• 摩尔折射率: 140.1906 cm^3
• 极化性: 51.201736 Å^3
• 极化表面积: 92.26 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: 3.49
• LOG S: -5.83
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5