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

• ChemBase编号: 662845
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(cc(no1)c1ccccc1)C(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-20-9-10-22-14(12-20)7-8-18-17(21)16-11-15(19-23-16)13-5-3-2-4-6-13/h2-6,11,14H,7-10,12H2,1H3,(H,18,21)
• InChIKey: AFYBUVTWNIYURM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.769243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40884703
• LogD (pH = 7.4): 1.0758189
• Log P: 1.2850553
• 摩尔折射率: 87.746 cm^3
• 极化性: 34.484818 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: 0.0
• LOG S: -2.81
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5