N-(1-ethyl-5-oxopyrrolidin-3-yl)-3-[(2-hydroxyethyl)(methyl)sulfamoyl]benzamide

• ChemBase编号: 455813
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CC(=O)N(C2)CC)ccc1)N(CCO)C
• Canonical SMILES: OCCN(S(=O)(=O)c1cccc(c1)C(=O)NC1CC(=O)N(C1)CC)C
• InChI: InChI=1S/C16H23N3O5S/c1-3-19-11-13(10-15(19)21)17-16(22)12-5-4-6-14(9-12)25(23,24)18(2)7-8-20/h4-6,9,13,20H,3,7-8,10-11H2,1-2H3,(H,17,22)
• InChIKey: ZXDXZGPCJVDYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-3-[(2-hydroxyethyl)(methyl)sulfamoyl]benzamide
• IUPAC传统名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-3-[(2-hydroxyethyl)(methyl)sulfamoyl]benzamide
• 别名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-3-{[(2-hydroxyethyl)(methyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9887014
• LogD (pH = 7.4): -0.9887014
• Log P: -0.9887013
• 摩尔折射率: 93.1261 cm^3
• 极化性: 36.220997 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.07402

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.99
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 6