2-(2,6-dimethoxy-4-methylphenyl)-2-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}acetic acid

• ChemBase编号: 865123
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: c1(C(N(Cc2onc(c2)C)C)C(=O)O)c(cc(cc1OC)C)OC
• Canonical SMILES: COc1cc(C)cc(c1C(N(Cc1onc(c1)C)C)C(=O)O)OC
• InChI: InChI=1S/C17H22N2O5/c1-10-6-13(22-4)15(14(7-10)23-5)16(17(20)21)19(3)9-12-8-11(2)18-24-12/h6-8,16H,9H2,1-5H3,(H,20,21)
• InChIKey: SAEDKARZTIPOCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxy-4-methylphenyl)-2-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}acetic acid
• IUPAC传统名: (2,6-dimethoxy-4-methylphenyl)({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino})acetic acid
• 别名: (2,6-dimethoxy-4-methylphenyl){methyl[(3-methylisoxazol-5-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.0111039
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24826297
• LogD (pH = 7.4): -1.1994696
• Log P: 0.5681502
• 摩尔折射率: 88.9218 cm^3
• 极化性: 33.918083 Å^3
• 极化表面积: 85.03 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: 7
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.79
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 7