N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide

• ChemBase编号: 423048
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N[C@@H]1CCNC1)c1cc(C(=O)NCc2onc(c2)CC)ccc1
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)N[C@H]1CNCC1
• InChI: InChI=1S/C17H22N4O4S/c1-2-13-9-15(25-20-13)11-19-17(22)12-4-3-5-16(8-12)26(23,24)21-14-6-7-18-10-14/h3-5,8-9,14,18,21H,2,6-7,10-11H2,1H3,(H,19,22)/t14-/m1/s1
• InChIKey: DWPHHLWLXDMUPA-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-3-{[(3R)-pyrrolidin-3-ylamino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 10.143786
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9008977
• LogD (pH = 7.4): -2.0138273
• Log P: -0.19582094
• 摩尔折射率: 97.5292 cm^3
• 极化性: 37.694176 Å^3
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.62
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 6