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

• ChemBase编号: 429449
• 分子式: C23H26N4O3S2
• 平均质量: 470.60754
• 单一同位素质量: 470.14463271
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)Cc3nc(sc3)c3ccccc3)CC2)cnc1C)CC
• Canonical SMILES: CCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C23H26N4O3S2/c1-3-32(29,30)25-13-21-16(2)24-12-18-14-27(10-9-20(18)21)22(28)11-19-15-31-23(26-19)17-7-5-4-6-8-17/h4-8,12,15,25H,3,9-11,13-14H2,1-2H3
• InChIKey: GMJQZGBVYMNXRN-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)ethane-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)ethanesulfonamide
• 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)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.737313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7780665
• LogD (pH = 7.4): 1.944699
• Log P: 1.9475274
• 摩尔折射率: 135.6666 cm^3
• 极化性: 49.36384 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.43
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5