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

• ChemBase编号: 578446
• 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)NCC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CNC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H21N3O4/c21-16(13-4-2-1-3-5-13)11-18-17(22)15-10-14(24-19-15)12-20-6-8-23-9-7-20/h1-5,10,16,21H,6-9,11-12H2,(H,18,22)
• InChIKey: JYEIUPJQHROANS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(2-hydroxy-2-phenylethyl)-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.176513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3640997
• LogD (pH = 7.4): 0.53235847
• Log P: 0.5349935
• 摩尔折射率: 89.1729 cm^3
• 极化性: 33.78613 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: -1.15
• LOG S: -1.94
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 6