2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-(morpholin-4-yl)acetic acid

• ChemBase编号: 576409
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(c(noc1C)c1ccccc1)C(N1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)C(c1c(C)onc1c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C16H18N2O4/c1-11-13(14(17-22-11)12-5-3-2-4-6-12)15(16(19)20)18-7-9-21-10-8-18/h2-6,15H,7-10H2,1H3,(H,19,20)
• InChIKey: FKZUARLJBOIADX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-(morpholin-4-yl)acetic acid
• IUPAC传统名: (5-methyl-3-phenyl-1,2-oxazol-4-yl)(morpholin-4-yl)acetic acid
• 别名: (5-methyl-3-phenylisoxazol-4-yl)(morpholin-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3948798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41043583
• LogD (pH = 7.4): -0.9019916
• Log P: 0.51119024
• 摩尔折射率: 80.861 cm^3
• 极化性: 32.07585 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -4.58
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4