N-[1-(2-hydroxyphenyl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 669385
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC(c1c(O)cccc1)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NC(c1ccccc1O)C
• InChI: InChI=1S/C17H21N3O4/c1-12(14-4-2-3-5-16(14)21)18-17(22)15-10-13(24-19-15)11-20-6-8-23-9-7-20/h2-5,10,12,21H,6-9,11H2,1H3,(H,18,22)
• InChIKey: MEJVHBNCFXDUIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-hydroxyphenyl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(2-hydroxyphenyl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[1-(2-hydroxyphenyl)ethyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.201425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1074042
• LogD (pH = 7.4): 1.2689468
• Log P: 1.2783382
• 摩尔折射率: 89.6101 cm^3
• 极化性: 33.77264 Å^3
• 极化表面积: 87.83 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: 2
• Log P: -0.62
• LOG S: -1.82
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 5