N-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 642915
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S(=O)(=O)(NC1C(=O)N(CC1)C)c1ccc(C(=O)N(CC=C)C)cc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)S(=O)(=O)NC1CCN(C1=O)C)C
• InChI: InChI=1S/C16H21N3O4S/c1-4-10-18(2)15(20)12-5-7-13(8-6-12)24(22,23)17-14-9-11-19(3)16(14)21/h4-8,14,17H,1,9-11H2,2-3H3
• InChIKey: XEISVVVFXMUDKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: N-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-N-methyl-4-{[(1-methyl-2-oxo-3-pyrrolidinyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.85295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.050961666
• LogD (pH = 7.4): 0.049625497
• Log P: 0.05097881
• 摩尔折射率: 91.489 cm^3
• 极化性: 35.3072 Å^3
• 极化表面积: 86.79 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: 1
• Log P: -0.28
• LOG S: -2.83
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5