2-methyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-5-sulfamoylbenzamide

• ChemBase编号: 674186
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2c(C)cccc2)CC=C)c(cc1)C)N
• Canonical SMILES: C=CCN(C(=O)c1cc(ccc1C)S(=O)(=O)N)Cc1ccccc1C
• InChI: InChI=1S/C19H22N2O3S/c1-4-11-21(13-16-8-6-5-7-14(16)2)19(22)18-12-17(25(20,23)24)10-9-15(18)3/h4-10,12H,1,11,13H2,2-3H3,(H2,20,23,24)
• InChIKey: RCKWPWODWTVIFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-5-sulfamoylbenzamide
• IUPAC传统名: 2-methyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-5-sulfamoylbenzamide
• 别名: N-allyl-5-(aminosulfonyl)-2-methyl-N-(2-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.188078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3598268
• LogD (pH = 7.4): 3.3592086
• Log P: 3.3598347
• 摩尔折射率: 100.9454 cm^3
• 极化性: 38.676445 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.57
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 6