3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 865035
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)NCCN2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1nocc1)NCCN1CCCC1
• InChI: InChI=1S/C17H22N4O4S/c22-17(18-7-10-21-8-1-2-9-21)14-4-3-5-16(12-14)26(23,24)19-13-15-6-11-25-20-15/h3-6,11-12,19H,1-2,7-10,13H2,(H,18,22)
• InChIKey: GEGJYIZFYWMNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• 别名: 3-{[(isoxazol-3-ylmethyl)amino]sulfonyl}-N-(2-pyrrolidin-1-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.874262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1841629
• LogD (pH = 7.4): -0.41139778
• Log P: 0.35667297
• 摩尔折射率: 98.1802 cm^3
• 极化性: 37.770897 Å^3
• 极化表面积: 104.54 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: 6
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.23
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 7