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

• ChemBase编号: 404694
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: S(=O)(=O)(N1[C@H](CO)CCC1)c1cc(C(=O)NCc2nc(on2)C)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NCc1noc(n1)C
• InChI: InChI=1S/C16H20N4O5S/c1-11-18-15(19-25-11)9-17-16(22)12-4-2-6-14(8-12)26(23,24)20-7-3-5-13(20)10-21/h2,4,6,8,13,21H,3,5,7,9-10H2,1H3,(H,17,22)/t13-/m0/s1
• InChIKey: ABEXIVKWTAVONI-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.582677
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.096513435
• LogD (pH = 7.4): 0.09651326
• Log P: 0.09651352
• 摩尔折射率: 94.668 cm^3
• 极化性: 36.014294 Å^3
• 极化表面积: 125.63 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: 7
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.95
• 极化表面积: 125.63 Å^2
• 可自由旋转的化学键: 5