N-(4-ethylphenyl)-3-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide

• ChemBase编号: 635533
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: S(=O)(=O)(NC1C(=O)NCC1)c1cc(C(=O)Nc2ccc(cc2)CC)ccc1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)c1cccc(c1)S(=O)(=O)NC1CCNC1=O
• InChI: InChI=1S/C19H21N3O4S/c1-2-13-6-8-15(9-7-13)21-18(23)14-4-3-5-16(12-14)27(25,26)22-17-10-11-20-19(17)24/h3-9,12,17,22H,2,10-11H2,1H3,(H,20,24)(H,21,23)
• InChIKey: KYVBQJOVWICLTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethylphenyl)-3-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-(4-ethylphenyl)-3-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide
• 别名: N-(4-ethylphenyl)-3-{[(2-oxopyrrolidin-3-yl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.824186
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8479171
• LogD (pH = 7.4): 1.8464894
• Log P: 1.8479353
• 摩尔折射率: 103.7335 cm^3
• 极化性: 39.6925 Å^3
• 极化表面积: 104.37 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: 3
• Log P: 0.66
• LOG S: -2.59
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5