N-[2-(2-methanesulfonamidopropanamido)-4-methylphenyl]pentanamide

• ChemBase编号: 759246
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(NC(C(=O)Nc1c(NC(=O)CCCC)ccc(c1)C)C)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)C(NS(=O)(=O)C)C)C
• InChI: InChI=1S/C16H25N3O4S/c1-5-6-7-15(20)17-13-9-8-11(2)10-14(13)18-16(21)12(3)19-24(4,22)23/h8-10,12,19H,5-7H2,1-4H3,(H,17,20)(H,18,21)
• InChIKey: JVXOOQHSZAJXTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.593022
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5102499
• LogD (pH = 7.4): 1.5078222
• Log P: 1.510281
• 摩尔折射率: 95.5525 cm^3
• 极化性: 36.42054 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.56
• LOG S: -3.12
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 7