N-({1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-hydroxyazepan-4-yl}methyl)methanesulfonamide

• ChemBase编号: 333222
• 分子式: C15H25N3O5S
• 平均质量: 359.4411
• 单一同位素质量: 359.15149192
• SMILES: c1(CC(=O)N2CCC(CNS(=O)(=O)C)(O)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC(CC1)(O)CNS(=O)(=O)C)Cc1c(C)noc1C
• InChI: InChI=1S/C15H25N3O5S/c1-11-13(12(2)23-17-11)9-14(19)18-7-4-5-15(20,6-8-18)10-16-24(3,21)22/h16,20H,4-10H2,1-3H3
• InChIKey: QPJXTHCFBSLDNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-hydroxyazepan-4-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-hydroxyazepan-4-yl}methyl)methanesulfonamide
• 别名: N-({1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-hydroxy-4-azepanyl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.957918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7770879
• LogD (pH = 7.4): -1.7780907
• Log P: -1.7770269
• 摩尔折射率: 89.4175 cm^3
• 极化性: 34.81446 Å^3
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.23
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 4