N-(5-methanesulfonamido-2-methylphenyl)azocane-1-carboxamide

• ChemBase编号: 681535
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CCCCCCC2)c(cc1)C)C
• Canonical SMILES: O=C(N1CCCCCCC1)Nc1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C16H25N3O3S/c1-13-8-9-14(18-23(2,21)22)12-15(13)17-16(20)19-10-6-4-3-5-7-11-19/h8-9,12,18H,3-7,10-11H2,1-2H3,(H,17,20)
• InChIKey: HBFSBIWYSKJJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methanesulfonamido-2-methylphenyl)azocane-1-carboxamide
• IUPAC传统名: N-(5-methanesulfonamido-2-methylphenyl)azocane-1-carboxamide
• 别名: N-{2-methyl-5-[(methylsulfonyl)amino]phenyl}azocane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.026012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9508153
• LogD (pH = 7.4): 1.9499177
• Log P: 1.9508268
• 摩尔折射率: 92.4595 cm^3
• 极化性: 35.597466 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.05
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2