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

• ChemBase编号: 656389
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S(=O)(=O)(NCCC(=O)N(Cc1c(OC)cccc1)CC=C)C
• Canonical SMILES: C=CCN(C(=O)CCNS(=O)(=O)C)Cc1ccccc1OC
• InChI: InChI=1S/C15H22N2O4S/c1-4-11-17(15(18)9-10-16-22(3,19)20)12-13-7-5-6-8-14(13)21-2/h4-8,16H,1,9-12H2,2-3H3
• InChIKey: NUTKGCVZHGMWBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.217847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.341883
• LogD (pH = 7.4): 0.34182528
• Log P: 0.34188378
• 摩尔折射率: 85.6017 cm^3
• 极化性: 33.880306 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.88
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8