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

• ChemBase编号: 619493
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1c(cc(o1)CN(C(c1c(C)cccc1)C(=O)O)C)c1ccncc1
• Canonical SMILES: OC(=O)C(c1ccccc1C)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C19H19N3O3/c1-13-5-3-4-6-16(13)18(19(23)24)22(2)12-15-11-17(21-25-15)14-7-9-20-10-8-14/h3-11,18H,12H2,1-2H3,(H,23,24)
• InChIKey: ZZEWKUUVPBFKAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8407466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5211635
• LogD (pH = 7.4): 0.056523204
• Log P: 0.5035576
• 摩尔折射率: 94.0112 cm^3
• 极化性: 37.1204 Å^3
• 极化表面积: 79.46 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: 2.49
• LOG S: -5.86
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6