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

• ChemBase编号: 573904
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1oc(cc1CNC(=O)c1cc(NCC(=O)O)ccc1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1cccc(c1)NCC(=O)O)C
• InChI: InChI=1S/C17H21N3O4/c1-11(2)6-15-8-14(20-24-15)9-19-17(23)12-4-3-5-13(7-12)18-10-16(21)22/h3-5,7-8,11,18H,6,9-10H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: AFNLPQHGQOABMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC传统名: {[3-({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}carbamoyl)phenyl]amino}acetic acid
• 别名: {[3-({[(5-isobutylisoxazol-3-yl)methyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.209673
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.24251465
• LogD (pH = 7.4): -1.6861115
• Log P: 0.80116886
• 摩尔折射率: 90.6672 cm^3
• 极化性: 33.263786 Å^3
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.84
• LOG S: -3.19
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 8