N-[(1-ethylcyclobutyl)methyl]-3-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide

• ChemBase编号: 743406
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(NC1C(=O)NCC1)c1cc(C(=O)NCC2(CCC2)CC)ccc1
• Canonical SMILES: CCC1(CCC1)CNC(=O)c1cccc(c1)S(=O)(=O)NC1CCNC1=O
• InChI: InChI=1S/C18H25N3O4S/c1-2-18(8-4-9-18)12-20-16(22)13-5-3-6-14(11-13)26(24,25)21-15-7-10-19-17(15)23/h3,5-6,11,15,21H,2,4,7-10,12H2,1H3,(H,19,23)(H,20,22)
• InChIKey: SMUVVLMPODJUBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylcyclobutyl)methyl]-3-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-[(1-ethylcyclobutyl)methyl]-3-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide
• 别名: N-[(1-ethylcyclobutyl)methyl]-3-{[(2-oxopyrrolidin-3-yl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.844864
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9200747
• LogD (pH = 7.4): 0.9187136
• Log P: 0.9200923
• 摩尔折射率: 98.075 cm^3
• 极化性: 38.501987 Å^3
• 极化表面积: 104.37 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: 4
• 质子供体: 3
• Log P: 0.45
• LOG S: -2.35
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6