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

• ChemBase编号: 580229
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCCCC1CCc1ccc(cc1)O)C
• InChI: InChI=1S/C26H30N2O4/c1-18-24(27-25(32-18)20-9-11-21(12-10-20)26(30)31-2)17-28-16-4-3-5-22(28)13-6-19-7-14-23(29)15-8-19/h7-12,14-15,22,29H,3-6,13,16-17H2,1-2H3
• InChIKey: ALHJHBWKSPDDRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-5-methyl-1,3-oxazol-2-yl]benzoate
• IUPAC传统名: methyl 4-[4-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-5-methyl-1,3-oxazol-2-yl]benzoate
• 别名: methyl 4-[4-({2-[2-(4-hydroxyphenyl)ethyl]-1-piperidinyl}methyl)-5-methyl-1,3-oxazol-2-yl]benzoate

理论计算性质

JChem

• Acid pKa: 10.312089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1944008
• LogD (pH = 7.4): 3.894748
• Log P: 5.032909
• 摩尔折射率: 134.8262 cm^3
• 极化性: 48.41827 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.96
• LOG S: -5.59
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7