2-methoxy-5-{[methyl({[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl})amino]methyl}benzoic acid

• ChemBase编号: 459597
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1noc(c1)C(C)C)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN(Cc1noc(c1)C(C)C)C
• InChI: InChI=1S/C17H22N2O4/c1-11(2)16-8-13(18-23-16)10-19(3)9-12-5-6-15(22-4)14(7-12)17(20)21/h5-8,11H,9-10H2,1-4H3,(H,20,21)
• InChIKey: DUBBGLCNFNACDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[methyl({[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl})amino]methyl}benzoic acid
• IUPAC传统名: 5-({[(5-isopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)-2-methoxybenzoic acid
• 别名: 5-{[[(5-isopropylisoxazol-3-yl)methyl](methyl)amino]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.3198001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08895538
• LogD (pH = 7.4): -0.47019798
• Log P: 0.09893952
• 摩尔折射率: 87.9978 cm^3
• 极化性: 33.261692 Å^3
• 极化表面积: 75.8 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: 1
• Log P: 2.32
• LOG S: -3.5
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7