3-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfamoyl}-N-(oxolan-3-yl)benzamide

• ChemBase编号: 350630
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S(=O)(=O)(NCC(=O)N1CCCC1)c1cc(C(=O)NC2CCOC2)ccc1
• Canonical SMILES: O=C(N1CCCC1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1COCC1
• InChI: InChI=1S/C17H23N3O5S/c21-16(20-7-1-2-8-20)11-18-26(23,24)15-5-3-4-13(10-15)17(22)19-14-6-9-25-12-14/h3-5,10,14,18H,1-2,6-9,11-12H2,(H,19,22)
• InChIKey: JHTLKKSDXJKBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• IUPAC传统名: 3-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• 别名: 3-{[(2-oxo-2-pyrrolidin-1-ylethyl)amino]sulfonyl}-N-(tetrahydrofuran-3-yl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.855301
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6973314
• LogD (pH = 7.4): -0.6986604
• Log P: -0.6973143
• 摩尔折射率: 95.939 cm^3
• 极化性: 37.4062 Å^3
• 极化表面积: 104.81 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: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.19
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5