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

• ChemBase编号: 716508
• 分子式: C12H19N3O4
• 平均质量: 269.29696
• 单一同位素质量: 269.1375561
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCC(O)C
• Canonical SMILES: CC(CNC(=O)c1noc(c1)CN1CCOCC1)O
• InChI: InChI=1S/C12H19N3O4/c1-9(16)7-13-12(17)11-6-10(19-14-11)8-15-2-4-18-5-3-15/h6,9,16H,2-5,7-8H2,1H3,(H,13,17)
• InChIKey: JRTIZFLCHDTHHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1856985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0035673
• LogD (pH = 7.4): -0.8353066
• Log P: -0.83267164
• 摩尔折射率: 69.3089 cm^3
• 极化性: 26.109272 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: -2.46
• LOG S: -0.37
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 5