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

• ChemBase编号: 384894
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN(Cc1cccc(c1)n1cccn1)C)C
• InChI: InChI=1S/C24H24N4O3/c1-17-22(26-23(31-17)19-8-10-20(11-9-19)24(29)30-3)16-27(2)15-18-6-4-7-21(14-18)28-13-5-12-25-28/h4-14H,15-16H2,1-3H3
• InChIKey: HBJGJMXDNDZDIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-methyl-4-{[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(5-methyl-4-{[methyl({[3-(pyrazol-1-yl)phenyl]methyl})amino]methyl}-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-[5-methyl-4-({methyl[3-(1H-pyrazol-1-yl)benzyl]amino}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): 1.9300168
• LogD (pH = 7.4): 3.5893562
• Log P: 3.976106
• 摩尔折射率: 130.0388 cm^3
• 极化性: 46.489544 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: 3.79
• LOG S: -5.02
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7