3-methanesulfonamido-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 328170
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: S(=O)(=O)(NCCC(=O)N(Cc1c(C)cccc1)CC=C)C
• Canonical SMILES: C=CCN(C(=O)CCNS(=O)(=O)C)Cc1ccccc1C
• InChI: InChI=1S/C15H22N2O3S/c1-4-11-17(12-14-8-6-5-7-13(14)2)15(18)9-10-16-21(3,19)20/h4-8,16H,1,9-12H2,2-3H3
• InChIKey: MXXDJLPGZGOJRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-methanesulfonamido-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-N-(2-methylbenzyl)-3-[(methylsulfonyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 11.217847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0129757
• LogD (pH = 7.4): 1.0129179
• Log P: 1.0129764
• 摩尔折射率: 84.1797 cm^3
• 极化性: 33.107197 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.22
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7