methyl 4-{4-[({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)methyl]-5-methyl-1,3-oxazol-2-yl}benzoate

• ChemBase编号: 396154
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2nc(oc2C)c2ccc(C(=O)OC)cc2)C)ccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C26H28N4O3/c1-17-13-18(2)30(28-17)23-8-6-7-20(14-23)15-29(4)16-24-19(3)33-25(27-24)21-9-11-22(12-10-21)26(31)32-5/h6-14H,15-16H2,1-5H3
• InChIKey: UMJBCDJDYVHNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)methyl]-5-methyl-1,3-oxazol-2-yl}benzoate
• IUPAC传统名: methyl 4-{4-[({[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)amino)methyl]-5-methyl-1,3-oxazol-2-yl}benzoate
• 别名: methyl 4-(4-{[[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl](methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2547631
• LogD (pH = 7.4): 3.9171212
• Log P: 4.3070374
• 摩尔折射率: 139.78 cm^3
• 极化性: 50.01615 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.33
• LOG S: -6.03
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7