N-ethyl-N-methyl-3-{[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonyl}benzamide

• ChemBase编号: 745249
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1[C@H](c2nc(no2)C)CCC1)c1cc(C(=O)N(CC)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)N1CCC[C@H]1c1onc(n1)C)C
• InChI: InChI=1S/C17H22N4O4S/c1-4-20(3)17(22)13-7-5-8-14(11-13)26(23,24)21-10-6-9-15(21)16-18-12(2)19-25-16/h5,7-8,11,15H,4,6,9-10H2,1-3H3/t15-/m0/s1
• InChIKey: HYYNNVYJZRJXFJ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-3-{[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N-ethyl-N-methyl-3-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-ylsulfonyl]benzamide
• 别名: N-ethyl-N-methyl-3-{[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonyl}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4878306
• LogD (pH = 7.4): 1.4878308
• Log P: 1.4878308
• 摩尔折射率: 98.0961 cm^3
• 极化性: 37.16316 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.47
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4