2-(dimethyl-1,2-oxazol-4-yl)-2-[(furan-2-ylmethyl)(methyl)amino]acetic acid

• ChemBase编号: 353951
• 分子式: C13H16N2O4
• 平均质量: 264.27714
• 单一同位素质量: 264.111007
• SMILES: c1(C(N(Cc2occc2)C)C(=O)O)c(onc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)noc1C)N(Cc1ccco1)C
• InChI: InChI=1S/C13H16N2O4/c1-8-11(9(2)19-14-8)12(13(16)17)15(3)7-10-5-4-6-18-10/h4-6,12H,7H2,1-3H3,(H,16,17)
• InChIKey: GGQBIFQKUWHKII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-2-[(furan-2-ylmethyl)(methyl)amino]acetic acid
• IUPAC传统名: (dimethyl-1,2-oxazol-4-yl)[(furan-2-ylmethyl)(methyl)amino]acetic acid
• 别名: (3,5-dimethylisoxazol-4-yl)[(2-furylmethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.606386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3372527
• LogD (pH = 7.4): -2.1669116
• Log P: -1.2869669
• 摩尔折射率: 68.6173 cm^3
• 极化性: 25.778372 Å^3
• 极化表面积: 79.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -4.81
• 极化表面积: 79.71 Å^2
• 可自由旋转的化学键: 5