2-{4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]morpholin-3-yl}acetic acid

• ChemBase编号: 537254
• 分子式: C12H16N2O5
• 平均质量: 268.26584
• 单一同位素质量: 268.10592162
• SMILES: C(=O)(N1C(CC(=O)O)COCC1)Cc1onc(c1)C
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C12H16N2O5/c1-8-4-10(19-13-8)6-11(15)14-2-3-18-7-9(14)5-12(16)17/h4,9H,2-3,5-7H2,1H3,(H,16,17)
• InChIKey: KGBPYTIBUVWWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]morpholin-3-yl}acetic acid
• 别名: {4-[(3-methyl-5-isoxazolyl)acetyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.0602436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2283955
• LogD (pH = 7.4): -3.9000688
• Log P: -0.776417
• 摩尔折射率: 64.4209 cm^3
• 极化性: 24.683878 Å^3
• 极化表面积: 92.87 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: -0.6
• LOG S: -1.96
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4