N-[5-(3-methanesulfonamidopropanamido)-2-methylphenyl]-3-methylbenzamide

• ChemBase编号: 485976
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(NCCC(=O)Nc1cc(NC(=O)c2cc(ccc2)C)c(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)c1cccc(c1)C)C)CCNS(=O)(=O)C
• InChI: InChI=1S/C19H23N3O4S/c1-13-5-4-6-15(11-13)19(24)22-17-12-16(8-7-14(17)2)21-18(23)9-10-20-27(3,25)26/h4-8,11-12,20H,9-10H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: HHZMDWFMRNETDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(3-methanesulfonamidopropanamido)-2-methylphenyl]-3-methylbenzamide
• IUPAC传统名: N-[5-(3-methanesulfonamidopropanamido)-2-methylphenyl]-3-methylbenzamide
• 别名: 3-methyl-N-[2-methyl-5-({3-[(methylsulfonyl)amino]propanoyl}amino)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.216016
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9564513
• LogD (pH = 7.4): 1.9563932
• Log P: 1.9564521
• 摩尔折射率: 107.6408 cm^3
• 极化性: 40.364086 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: 1.5
• LOG S: -3.32
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6