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

• ChemBase编号: 826700
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N(Cc1oncc1)C)c1ccc(C(=O)N[C@H]2CCNC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N(Cc1ccno1)C)N[C@@H]1CNCC1
• InChI: InChI=1S/C16H20N4O4S/c1-20(11-14-7-9-18-24-14)25(22,23)15-4-2-12(3-5-15)16(21)19-13-6-8-17-10-13/h2-5,7,9,13,17H,6,8,10-11H2,1H3,(H,19,21)/t13-/m0/s1
• InChIKey: NQYFNULXHVLGGW-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.06968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5390823
• LogD (pH = 7.4): -3.1177633
• Log P: -0.30623683
• 摩尔折射率: 93.2075 cm^3
• 极化性: 35.941696 Å^3
• 极化表面积: 104.54 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: 6
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.17
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5