2-[methyl(1,2-oxazol-3-ylmethyl)amino]-2-[4-(2-methylpropanamido)phenyl]acetic acid

• ChemBase编号: 629968
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N(C(C(=O)O)c1ccc(NC(=O)C(C)C)cc1)(Cc1nocc1)C
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)C(C(=O)O)N(Cc1ccon1)C)C
• InChI: InChI=1S/C17H21N3O4/c1-11(2)16(21)18-13-6-4-12(5-7-13)15(17(22)23)20(3)10-14-8-9-24-19-14/h4-9,11,15H,10H2,1-3H3,(H,18,21)(H,22,23)
• InChIKey: GDSZXWDCZCANBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(1,2-oxazol-3-ylmethyl)amino]-2-[4-(2-methylpropanamido)phenyl]acetic acid
• IUPAC传统名: [methyl(1,2-oxazol-3-ylmethyl)amino][4-(2-methylpropanamido)phenyl]acetic acid
• 别名: [4-(isobutyrylamino)phenyl][(isoxazol-3-ylmethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8813248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31454498
• LogD (pH = 7.4): -0.951857
• Log P: 0.5112866
• 摩尔折射率: 90.0274 cm^3
• 极化性: 33.90366 Å^3
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -5.01
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 7