N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 706071
• 分子式: C14H23N3O5S
• 平均质量: 345.41452
• 单一同位素质量: 345.13584185
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCC1OCCN(C1)S(=O)(=O)C)C
• InChI: InChI=1S/C14H23N3O5S/c1-10(2)6-11-7-13(22-16-11)14(18)15-8-12-9-17(4-5-21-12)23(3,19)20/h7,10,12H,4-6,8-9H2,1-3H3,(H,15,18)
• InChIKey: FPJMITXVDPFQFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-{[4-(methylsulfonyl)-2-morpholinyl]methyl}-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.435742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52255446
• LogD (pH = 7.4): -0.5225887
• Log P: -0.5225532
• 摩尔折射率: 84.3566 cm^3
• 极化性: 32.94123 Å^3
• 极化表面积: 101.74 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: 1
• Log P: -0.35
• LOG S: -2.73
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5