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

• ChemBase编号: 760860
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1c(cc(o1)CN(Cc1ccc(C(=O)OC)cc1)C)c1ccncc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C19H19N3O3/c1-22(12-14-3-5-16(6-4-14)19(23)24-2)13-17-11-18(21-25-17)15-7-9-20-10-8-15/h3-11H,12-13H2,1-2H3
• InChIKey: YURPRBYNYPZSDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}benzoate
• 别名: methyl 4-[(methyl{[3-(4-pyridinyl)-5-isoxazolyl]methyl}amino)methyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7183741
• LogD (pH = 7.4): 2.371917
• Log P: 2.7425425
• 摩尔折射率: 95.1654 cm^3
• 极化性: 37.425304 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 1.9
• LOG S: -2.27
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7