N-[1-(2-methoxyphenyl)ethyl]-N,3,4-trimethyl-5-sulfamoylbenzamide

• ChemBase编号: 674703
• 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(C(c2c(OC)cccc2)C)C)cc(c1C)C)N
• Canonical SMILES: COc1ccccc1C(N(C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)C)C
• InChI: InChI=1S/C19H24N2O4S/c1-12-10-15(11-18(13(12)2)26(20,23)24)19(22)21(4)14(3)16-8-6-7-9-17(16)25-5/h6-11,14H,1-5H3,(H2,20,23,24)
• InChIKey: KIRZHWNZOVDCQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenyl)ethyl]-N,3,4-trimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[1-(2-methoxyphenyl)ethyl]-N,3,4-trimethyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-[1-(2-methoxyphenyl)ethyl]-N,4,5-trimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.175836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8874805
• LogD (pH = 7.4): 2.8868446
• Log P: 2.8874886
• 摩尔折射率: 102.6647 cm^3
• 极化性: 39.60976 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.23
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5