N-(3-hydroxy-3-methylbutyl)-N-methyl-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 578890
• 分子式: C13H24N2O3
• 平均质量: 256.34126
• 单一同位素质量: 256.17869264
• SMILES: C1(C(=O)N(CCC(O)(C)C)C)ON=C(C1)C(C)C
• Canonical SMILES: O=C(C1ON=C(C1)C(C)C)N(CCC(O)(C)C)C
• InChI: InChI=1S/C13H24N2O3/c1-9(2)10-8-11(18-14-10)12(16)15(5)7-6-13(3,4)17/h9,11,17H,6-8H2,1-5H3
• InChIKey: QYOKNXACJRQECT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-methylbutyl)-N-methyl-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-methylbutyl)-3-isopropyl-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-(3-hydroxy-3-methylbutyl)-3-isopropyl-N-methyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.080505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0564461
• LogD (pH = 7.4): 1.0727311
• Log P: 1.0729427
• 摩尔折射率: 69.5007 cm^3
• 极化性: 27.216757 Å^3
• 极化表面积: 62.13 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: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.98
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5