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

• ChemBase编号: 741487
• 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(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C24H24N4O3/c1-17-22(26-23(31-17)19-7-9-20(10-8-19)24(29)30-3)16-27(2)15-18-5-11-21(12-6-18)28-14-4-13-25-28/h4-14H,15-16H2,1-3H3
• InChIKey: HIQLQCWSOIFZIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 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

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0940444
• LogD (pH = 7.4): 3.6817389
• Log P: 3.976106
• 摩尔折射率: 130.0388 cm^3
• 极化性: 46.489277 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 8