2-(2-methanesulfonamidopropanamido)-N-methyl-N-phenylbenzamide

• ChemBase编号: 678045
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: C(=O)(c1c(NC(=O)C(NS(=O)(=O)C)C)cccc1)N(c1ccccc1)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)Nc1ccccc1C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C18H21N3O4S/c1-13(20-26(3,24)25)17(22)19-16-12-8-7-11-15(16)18(23)21(2)14-9-5-4-6-10-14/h4-13,20H,1-3H3,(H,19,22)
• InChIKey: NYIFPQIAYVMKQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.57902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1253948
• LogD (pH = 7.4): 1.1228875
• Log P: 1.1254269
• 摩尔折射率: 100.4688 cm^3
• 极化性: 38.679512 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.1
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5