N-[2-(3-methanesulfonamidopropanamido)-4-methylphenyl]cyclohexanecarboxamide

• ChemBase编号: 702339
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(NCCC(=O)Nc1c(NC(=O)C2CCCCC2)ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1NC(=O)C1CCCCC1)CCNS(=O)(=O)C
• InChI: InChI=1S/C18H27N3O4S/c1-13-8-9-15(21-18(23)14-6-4-3-5-7-14)16(12-13)20-17(22)10-11-19-26(2,24)25/h8-9,12,14,19H,3-7,10-11H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: NFUYWBUZKFLSCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methanesulfonamidopropanamido)-4-methylphenyl]cyclohexanecarboxamide
• IUPAC传统名: N-[2-(3-methanesulfonamidopropanamido)-4-methylphenyl]cyclohexanecarboxamide
• 别名: N-[4-methyl-2-({3-[(methylsulfonyl)amino]propanoyl}amino)phenyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.201744
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7023576
• LogD (pH = 7.4): 1.7022976
• Log P: 1.7023585
• 摩尔折射率: 103.1313 cm^3
• 极化性: 39.369606 Å^3
• 极化表面积: 104.37 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: 4
• 质子供体: 3
• Log P: 1.98
• LOG S: -3.67
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6