N-[(2-methoxyphenyl)methyl]-2-methyl-N-propyl-5-sulfamoylbenzamide

• ChemBase编号: 628086
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2c(OC)cccc2)CCC)c(cc1)C)N
• Canonical SMILES: CCCN(C(=O)c1cc(ccc1C)S(=O)(=O)N)Cc1ccccc1OC
• InChI: InChI=1S/C19H24N2O4S/c1-4-11-21(13-15-7-5-6-8-18(15)25-3)19(22)17-12-16(26(20,23)24)10-9-14(17)2/h5-10,12H,4,11,13H2,1-3H3,(H2,20,23,24)
• InChIKey: URKABDYVPGNMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-methyl-N-propyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-methyl-N-propyl-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-(2-methoxybenzyl)-2-methyl-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 10.188415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8368146
• LogD (pH = 7.4): 2.836197
• Log P: 2.8368225
• 摩尔折射率: 102.4773 cm^3
• 极化性: 39.685127 Å^3
• 极化表面积: 89.7 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: 2.98
• LOG S: -4.49
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 7