methyl 1-({2-[4-(methoxycarbonyl)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)piperidine-2-carboxylate

• ChemBase编号: 731935
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCCCC1C(=O)OC
• InChI: InChI=1S/C20H24N2O5/c1-13-16(12-22-11-5-4-6-17(22)20(24)26-3)21-18(27-13)14-7-9-15(10-8-14)19(23)25-2/h7-10,17H,4-6,11-12H2,1-3H3
• InChIKey: JZKBVTJFOPZZOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({2-[4-(methoxycarbonyl)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)piperidine-2-carboxylate
• IUPAC传统名: methyl 1-({2-[4-(methoxycarbonyl)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)piperidine-2-carboxylate
• 别名: methyl 1-({2-[4-(methoxycarbonyl)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3870308
• LogD (pH = 7.4): 2.8416498
• Log P: 2.852014
• 摩尔折射率: 109.8055 cm^3
• 极化性: 39.08148 Å^3
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.35
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5