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

• ChemBase编号: 590401
• 分子式: C15H21N3O5S
• 平均质量: 355.40934
• 单一同位素质量: 355.12019179
• SMILES: S(=O)(=O)(N(CCOC)C)c1ccc(C(=O)NC2C(=O)NCC2)cc1
• Canonical SMILES: COCCN(S(=O)(=O)c1ccc(cc1)C(=O)NC1CCNC1=O)C
• InChI: InChI=1S/C15H21N3O5S/c1-18(9-10-23-2)24(21,22)12-5-3-11(4-6-12)14(19)17-13-7-8-16-15(13)20/h3-6,13H,7-10H2,1-2H3,(H,16,20)(H,17,19)
• InChIKey: UMXYUQAHKFESGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.911144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.95092267
• LogD (pH = 7.4): -0.9509238
• Log P: -0.9509226
• 摩尔折射率: 88.4731 cm^3
• 极化性: 34.464226 Å^3
• 极化表面积: 104.81 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: 5
• 质子供体: 2
• Log P: -1.42
• LOG S: -1.89
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6