1-methanesulfonyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 561459
• 分子式: C14H23N3O4S
• 平均质量: 329.41512
• 单一同位素质量: 329.14092723
• SMILES: S(=O)(=O)(N1C(C(=O)NCc2noc(c2)CC(C)C)CCC1)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)C1CCCN1S(=O)(=O)C)C
• InChI: InChI=1S/C14H23N3O4S/c1-10(2)7-12-8-11(16-21-12)9-15-14(18)13-5-4-6-17(13)22(3,19)20/h8,10,13H,4-7,9H2,1-3H3,(H,15,18)
• InChIKey: OKDOJDSIGJWMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-methanesulfonyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-1-(methylsulfonyl)prolinamide

理论计算性质

JChem

• Acid pKa: 12.857872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04873397
• LogD (pH = 7.4): 0.048733663
• Log P: 0.048735015
• 摩尔折射率: 82.3058 cm^3
• 极化性: 32.388798 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.04
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5