3-[(1-ethyl-5-oxopyrrolidin-3-yl)sulfamoyl]-N-(2-methoxyethyl)-N-methylbenzamide

• ChemBase编号: 839051
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S(=O)(=O)(NC1CC(=O)N(C1)CC)c1cc(C(=O)N(CCOC)C)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)S(=O)(=O)NC1CC(=O)N(C1)CC)C
• InChI: InChI=1S/C17H25N3O5S/c1-4-20-12-14(11-16(20)21)18-26(23,24)15-7-5-6-13(10-15)17(22)19(2)8-9-25-3/h5-7,10,14,18H,4,8-9,11-12H2,1-3H3
• InChIKey: WDPIITHXFFXONT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.865896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34559146
• LogD (pH = 7.4): -0.34688842
• Log P: -0.3455748
• 摩尔折射率: 97.8773 cm^3
• 极化性: 38.11745 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.75
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 7