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

• ChemBase编号: 577660
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nocc2)ccc1)NCCN1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCN1CCCC1)NCc1nocc1
• InChI: InChI=1S/C17H22N4O4S/c22-17(18-13-15-6-11-25-20-15)14-4-3-5-16(12-14)26(23,24)19-7-10-21-8-1-2-9-21/h3-6,11-12,19H,1-2,7-10,13H2,(H,18,22)
• InChIKey: ZFIHZKAZMBTCJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.881441
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4809942
• LogD (pH = 7.4): 0.13860908
• Log P: 0.4722014
• 摩尔折射率: 98.1802 cm^3
• 极化性: 37.770977 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: 0.81
• LOG S: -2.65
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 7