3-methanesulfonamido-N-(3-phenylprop-2-yn-1-yl)-N-propylpropanamide

• ChemBase编号: 388429
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: S(=O)(=O)(NCCC(=O)N(CC#Cc1ccccc1)CCC)C
• Canonical SMILES: CCCN(C(=O)CCNS(=O)(=O)C)CC#Cc1ccccc1
• InChI: InChI=1S/C16H22N2O3S/c1-3-13-18(16(19)11-12-17-22(2,20)21)14-7-10-15-8-5-4-6-9-15/h4-6,8-9,17H,3,11-14H2,1-2H3
• InChIKey: DFPWOAHSZDAWLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-(3-phenylprop-2-yn-1-yl)-N-propylpropanamide
• IUPAC传统名: 3-methanesulfonamido-N-(3-phenylprop-2-yn-1-yl)-N-propylpropanamide
• 别名: 3-[(methylsulfonyl)amino]-N-(3-phenylprop-2-yn-1-yl)-N-propylpropanamide

理论计算性质

JChem

• Acid pKa: 11.217774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1214788
• LogD (pH = 7.4): 1.1214211
• Log P: 1.1214796
• 摩尔折射率: 84.8803 cm^3
• 极化性: 34.166386 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.17
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 8