4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)morpholine-2-carboxylic acid

• ChemBase编号: 666659
• 分子式: C12H16N2O5
• 平均质量: 268.26584
• 单一同位素质量: 268.10592162
• SMILES: c1(C(=O)N2CC(C(=O)O)OCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCOC(C1)C(=O)O)C
• InChI: InChI=1S/C12H16N2O5/c1-3-9-13-7(2)10(19-9)11(15)14-4-5-18-8(6-14)12(16)17/h8H,3-6H2,1-2H3,(H,16,17)
• InChIKey: VBISYAPNUYLIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)morpholine-2-carboxylic acid
• IUPAC传统名: 4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)morpholine-2-carboxylic acid
• 别名: 4-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5448616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3890915
• LogD (pH = 7.4): -3.8019972
• Log P: -0.44045937
• 摩尔折射率: 64.0802 cm^3
• 极化性: 24.424532 Å^3
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.82
• LOG S: -0.91
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 3