N-({3-methyl-7-[2-(morpholin-4-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 851224
• 分子式: C21H28N4O4S2
• 平均质量: 464.60142
• 单一同位素质量: 464.1551974
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)C(N3CCOCC3)C)CC2)cnc1C
• Canonical SMILES: O=C(C(N1CCOCC1)C)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C21H28N4O4S2/c1-15-19(13-23-31(27,28)20-4-3-11-30-20)18-5-6-25(14-17(18)12-22-15)21(26)16(2)24-7-9-29-10-8-24/h3-4,11-12,16,23H,5-10,13-14H2,1-2H3
• InChIKey: ZXYZDLWNRPONTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(morpholin-4-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({3-methyl-7-[2-(morpholin-4-yl)propanoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({3-methyl-7-[2-(4-morpholinyl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.785509
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.14708924
• LogD (pH = 7.4): 0.80687195
• Log P: 0.8375033
• 摩尔折射率: 119.5464 cm^3
• 极化性: 47.031136 Å^3
• 极化表面积: 91.84 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: 7
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.96
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5