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

• ChemBase编号: 581817
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(CCn1nccc1)CC
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccc(cc1)C(=O)OC)CCn1cccn1
• InChI: InChI=1S/C20H24N4O3/c1-4-23(12-13-24-11-5-10-21-24)14-18-15(2)27-19(22-18)16-6-8-17(9-7-16)20(25)26-3/h5-11H,4,12-14H2,1-3H3
• InChIKey: GAWQWIOKILJDSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]benzoate
• IUPAC传统名: methyl 4-[4-({ethyl[2-(pyrazol-1-yl)ethyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]benzoate
• 别名: methyl 4-[4-({ethyl[2-(1H-pyrazol-1-yl)ethyl]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): 0.8177009
• LogD (pH = 7.4): 2.4301922
• Log P: 2.7522032
• 摩尔折射率: 124.8055 cm^3
• 极化性: 39.824703 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.52
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7