N-(oxan-4-ylmethyl)-3-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide

• ChemBase编号: 530337
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S(=O)(=O)(NC1C(=O)NCC1)c1cc(C(=O)NCC2CCOCC2)ccc1
• Canonical SMILES: O=C1NCCC1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C17H23N3O5S/c21-16(19-11-12-5-8-25-9-6-12)13-2-1-3-14(10-13)26(23,24)20-15-4-7-18-17(15)22/h1-3,10,12,15,20H,4-9,11H2,(H,18,22)(H,19,21)
• InChIKey: CUWZIKDLCPZEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-ylmethyl)-3-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-(oxan-4-ylmethyl)-3-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide
• 别名: 3-{[(2-oxopyrrolidin-3-yl)amino]sulfonyl}-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.844882
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7058539
• LogD (pH = 7.4): -0.70721495
• Log P: -0.7058363
• 摩尔折射率: 95.8264 cm^3
• 极化性: 37.40622 Å^3
• 极化表面积: 113.6 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: 3
• Log P: -1.65
• LOG S: -1.88
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 5