N-({4-hydroxy-1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]azepan-4-yl}methyl)methanesulfonamide

• ChemBase编号: 789026
• 分子式: C15H24N4O5S
• 平均质量: 372.43986
• 单一同位素质量: 372.14674089
• SMILES: S(=O)(=O)(NCC1(CCN(C(=O)CCc2n[nH]c(=O)cc2)CCC1)O)C
• Canonical SMILES: O=c1ccc(n[nH]1)CCC(=O)N1CCCC(CC1)(O)CNS(=O)(=O)C
• InChI: InChI=1S/C15H24N4O5S/c1-25(23,24)16-11-15(22)7-2-9-19(10-8-15)14(21)6-4-12-3-5-13(20)18-17-12/h3,5,16,22H,2,4,6-11H2,1H3,(H,18,20)
• InChIKey: ADKKQAFJCSAWTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]azepan-4-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({4-hydroxy-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]azepan-4-yl}methyl)methanesulfonamide
• 别名: N-({4-hydroxy-1-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-4-azepanyl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.84896
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5555503
• LogD (pH = 7.4): -2.5568995
• Log P: -2.5555327
• 摩尔折射率: 92.1994 cm^3
• 极化性: 35.89477 Å^3
• 极化表面积: 128.17 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: 6
• 质子供体: 3
• Log P: -2.22
• LOG S: -1.33
• 极化表面积: 132.46 Å^2
• 可自由旋转的化学键: 5