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

• ChemBase编号: 572488
• 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)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1noc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C12H19N3O4/c1-14(2-5-16)12(17)11-8-10(19-13-11)9-15-3-6-18-7-4-15/h8,16H,2-7,9H2,1H3
• InChIKey: LYLQBOFTZPKICW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1962034
• LogD (pH = 7.4): -1.0281943
• Log P: -1.0255706
• 摩尔折射率: 69.7868 cm^3
• 极化性: 26.109226 Å^3
• 极化表面积: 79.04 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: 1
• Log P: -3.37
• LOG S: 0.4
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5