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

• ChemBase编号: 780518
• 分子式: C14H23N3O4
• 平均质量: 297.35012
• 单一同位素质量: 297.16885623
• SMILES: c1(C(=O)N(C(C)C)CCO)noc(c1)CN1CCOCC1
• Canonical SMILES: OCCN(C(=O)c1noc(c1)CN1CCOCC1)C(C)C
• InChI: InChI=1S/C14H23N3O4/c1-11(2)17(3-6-18)14(19)13-9-12(21-15-13)10-16-4-7-20-8-5-16/h9,11,18H,3-8,10H2,1-2H3
• InChIKey: KEWPPQIQWCZBBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42276663
• LogD (pH = 7.4): -0.25481036
• Log P: -0.25218764
• 摩尔折射率: 78.9542 cm^3
• 极化性: 29.760231 Å^3
• 极化表面积: 79.04 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: 1
• Log P: -2.49
• LOG S: -0.55
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6