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

• ChemBase编号: 620614
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: n1c(cc(o1)CN(C(c1c(OC)cccc1)C(=O)O)C)c1ccncc1
• Canonical SMILES: COc1ccccc1C(N(Cc1onc(c1)c1ccncc1)C)C(=O)O
• InChI: InChI=1S/C19H19N3O4/c1-22(18(19(23)24)15-5-3-4-6-17(15)25-2)12-14-11-16(21-26-14)13-7-9-20-10-8-13/h3-11,18H,12H2,1-2H3,(H,23,24)
• InChIKey: MSTOJDFVDGSUNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6948855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17745787
• LogD (pH = 7.4): -0.8003967
• Log P: 0.20545813
• 摩尔折射率: 95.4332 cm^3
• 极化性: 37.87453 Å^3
• 极化表面积: 88.69 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: 1.94
• LOG S: -5.5
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7