2-(furan-3-yl)-2-{methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}acetic acid

• ChemBase编号: 520130
• 分子式: C17H16N2O4
• 平均质量: 312.31994
• 单一同位素质量: 312.111007
• SMILES: n1c(cc(o1)CN(C(c1cocc1)C(=O)O)C)c1ccccc1
• Canonical SMILES: CN(C(c1cocc1)C(=O)O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C17H16N2O4/c1-19(16(17(20)21)13-7-8-22-11-13)10-14-9-15(18-23-14)12-5-3-2-4-6-12/h2-9,11,16H,10H2,1H3,(H,20,21)
• InChIKey: JDQATARZHQOENL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-3-yl)-2-{methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}acetic acid
• IUPAC传统名: furan-3-yl({methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino})acetic acid
• 别名: 3-furyl{methyl[(3-phenylisoxazol-5-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.8144894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45104915
• LogD (pH = 7.4): -0.39693037
• Log P: 0.49051446
• 摩尔折射率: 83.6403 cm^3
• 极化性: 33.117405 Å^3
• 极化表面积: 79.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.75
• 极化表面积: 79.71 Å^2
• 可自由旋转的化学键: 6