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

• ChemBase编号: 336496
• 分子式: C15H19N5O4S
• 平均质量: 365.40746
• 单一同位素质量: 365.11577511
• SMILES: S(=O)(=O)(NCc1nc(on1)C)c1ccc(C(=O)N[C@H]2CCNC2)cc1
• Canonical SMILES: Cc1onc(n1)CNS(=O)(=O)c1ccc(cc1)C(=O)N[C@@H]1CNCC1
• InChI: InChI=1S/C15H19N5O4S/c1-10-18-14(20-24-10)9-17-25(22,23)13-4-2-11(3-5-13)15(21)19-12-6-7-16-8-12/h2-5,12,16-17H,6-9H2,1H3,(H,19,21)/t12-/m0/s1
• InChIKey: FRFZYFMRSULMQM-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.761412
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.6846817
• LogD (pH = 7.4): -3.1395104
• Log P: -1.1476392
• 摩尔折射率: 91.5588 cm^3
• 极化性: 35.041668 Å^3
• 极化表面积: 126.22 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: 3
• Log P: -0.43
• LOG S: -2.81
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 5