N-(1-hydroxy-3-methylbutan-2-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 664812
• 分子式: C14H23N3O4
• 平均质量: 297.35012
• 单一同位素质量: 297.16885623
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC(C(C)C)CO
• Canonical SMILES: OCC(C(C)C)NC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C14H23N3O4/c1-10(2)13(9-18)15-14(19)12-7-11(21-16-12)8-17-3-5-20-6-4-17/h7,10,13,18H,3-6,8-9H2,1-2H3,(H,15,19)
• InChIKey: AVJILCIXCQACRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-3-methylbutan-2-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1-hydroxy-3-methylbutan-2-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[1-(hydroxymethyl)-2-methylpropyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.306988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11604397
• LogD (pH = 7.4): 0.052190702
• Log P: 0.054823574
• 摩尔折射率: 78.3045 cm^3
• 极化性: 29.760283 Å^3
• 极化表面积: 87.83 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: 2
• Log P: -1.59
• LOG S: -1.32
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 6