2-(2-methoxyphenyl)-N-[2-(methylsulfamoyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 542221
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(c1c(NC(=O)N2C(c3c(OC)cccc3)CCC2)cccc1)NC
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)Nc1ccccc1S(=O)(=O)NC
• InChI: InChI=1S/C19H23N3O4S/c1-20-27(24,25)18-12-6-4-9-15(18)21-19(23)22-13-7-10-16(22)14-8-3-5-11-17(14)26-2/h3-6,8-9,11-12,16,20H,7,10,13H2,1-2H3,(H,21,23)
• InChIKey: OPQMXSOQIOVFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-N-[2-(methylsulfamoyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(2-methoxyphenyl)-N-[2-(methylsulfamoyl)phenyl]pyrrolidine-1-carboxamide
• 别名: 2-(2-methoxyphenyl)-N-{2-[(methylamino)sulfonyl]phenyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.7146635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1868124
• LogD (pH = 7.4): 2.1849732
• Log P: 2.186836
• 摩尔折射率: 104.7327 cm^3
• 极化性: 40.38849 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.16
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4