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

• ChemBase编号: 642053
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C23H28N4O3/c1-17-21(25-22(30-17)18-7-9-19(10-8-18)23(28)29-2)16-26-13-4-3-6-20(26)11-15-27-14-5-12-24-27/h5,7-10,12,14,20H,3-4,6,11,13,15-16H2,1-2H3
• InChIKey: WSQQSOQXVGPWHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-methyl-4-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,3-oxazol-2-yl]benzoate
• IUPAC传统名: methyl 4-[5-methyl-4-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,3-oxazol-2-yl]benzoate
• 别名: methyl 4-[5-methyl-4-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}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): 0.5849224
• LogD (pH = 7.4): 2.351327
• Log P: 3.3654883
• 摩尔折射率: 136.7345 cm^3
• 极化性: 44.619312 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: 3.61
• LOG S: -4.22
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7