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

• ChemBase编号: 573877
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(NCc1nc(on1)C)c1cc(C(=O)NC[C@H]2NCCC2)ccc1
• Canonical SMILES: Cc1onc(n1)CNS(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CCCN1
• InChI: InChI=1S/C16H21N5O4S/c1-11-20-15(21-25-11)10-19-26(23,24)14-6-2-4-12(8-14)16(22)18-9-13-5-3-7-17-13/h2,4,6,8,13,17,19H,3,5,7,9-10H2,1H3,(H,18,22)/t13-/m0/s1
• InChIKey: GPMUZYVATDJBJX-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.780539
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2126198
• LogD (pH = 7.4): -2.7501147
• Log P: -0.7673668
• 摩尔折射率: 96.2034 cm^3
• 极化性: 36.866444 Å^3
• 极化表面积: 126.22 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: 7
• 质子供体: 3
• Log P: -0.25
• LOG S: -3.06
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 6