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

• ChemBase编号: 729733
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NCc1onc(c1)C)c1cc(C(=O)NC[C@H]2NCCC2)ccc1
• Canonical SMILES: Cc1noc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CCCN1
• InChI: InChI=1S/C17H22N4O4S/c1-12-8-15(25-21-12)11-20-26(23,24)16-6-2-4-13(9-16)17(22)19-10-14-5-3-7-18-14/h2,4,6,8-9,14,18,20H,3,5,7,10-11H2,1H3,(H,19,22)/t14-/m0/s1
• InChIKey: SUZFAJHTXVEWQH-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.783581
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1140587
• LogD (pH = 7.4): -2.6943629
• Log P: -0.7280445
• 摩尔折射率: 97.5469 cm^3
• 极化性: 37.694466 Å^3
• 极化表面积: 113.33 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: 6
• 质子供体: 3
• Log P: 0.16
• LOG S: -3.41
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 6