N-[2-(4-methylmorpholin-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 340583
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C14H23N3O3/c1-10(2)13-8-12(16-20-13)14(18)15-5-4-11-9-17(3)6-7-19-11/h8,10-11H,4-7,9H2,1-3H3,(H,15,18)
• InChIKey: HJRGIMNNYNICKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylmorpholin-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-[2-(4-methylmorpholin-2-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.402146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8890171
• LogD (pH = 7.4): 0.5956612
• Log P: 0.8048853
• 摩尔折射率: 76.8776 cm^3
• 极化性: 29.025484 Å^3
• 极化表面积: 67.6 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: -0.07
• LOG S: -2.5
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5