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

• ChemBase编号: 740562
• 分子式: C17H23N5O4S
• 平均质量: 393.46062
• 单一同位素质量: 393.14707524
• SMILES: S(=O)(=O)(N(CCc1nc(on1)C)C)c1ccc(C(=O)N[C@H]2CCNC2)cc1
• Canonical SMILES: Cc1onc(n1)CCN(S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H]1CNCC1)C
• InChI: InChI=1S/C17H23N5O4S/c1-12-19-16(21-26-12)8-10-22(2)27(24,25)15-5-3-13(4-6-15)17(23)20-14-7-9-18-11-14/h3-6,14,18H,7-11H2,1-2H3,(H,20,23)/t14-/m0/s1
• InChIKey: UFQYZCZXIRHUGL-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.072099
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2602391
• LogD (pH = 7.4): -2.7578204
• Log P: 0.09660688
• 摩尔折射率: 101.1549 cm^3
• 极化性: 38.694588 Å^3
• 极化表面积: 117.43 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: 2
• Log P: 0.35
• LOG S: -3.68
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6