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

• ChemBase编号: 740081
• 分子式: C12H18N2O4
• 平均质量: 254.28232
• 单一同位素质量: 254.12665707
• SMILES: c1(CN2C(CC(=O)O)COCC2)c(onc1C)C
• Canonical SMILES: OC(=O)CC1COCCN1Cc1c(C)noc1C
• InChI: InChI=1S/C12H18N2O4/c1-8-11(9(2)18-13-8)6-14-3-4-17-7-10(14)5-12(15)16/h10H,3-7H2,1-2H3,(H,15,16)
• InChIKey: KBHAGJYVQYTDSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5305915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2682343
• LogD (pH = 7.4): -2.812895
• Log P: -2.2647533
• 摩尔折射率: 65.3126 cm^3
• 极化性: 24.823439 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: -0.3
• LOG S: -2.87
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4