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

• ChemBase编号: 379426
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S(=O)(=O)(NC(C(=O)N(Cc1c(OC)cccc1)CC=C)C)C
• Canonical SMILES: C=CCN(C(=O)C(NS(=O)(=O)C)C)Cc1ccccc1OC
• InChI: InChI=1S/C15H22N2O4S/c1-5-10-17(15(18)12(2)16-22(4,19)20)11-13-8-6-7-9-14(13)21-3/h5-9,12,16H,1,10-11H2,2-4H3
• InChIKey: SWAOFIUJELJGBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.128554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67362624
• LogD (pH = 7.4): 0.6729172
• Log P: 0.6736353
• 摩尔折射率: 85.3962 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.98
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7