ethyl 4-[3-(diphenylmethyl)-4,5-dihydro-1,2-oxazole-5-amido]piperidine-1-carboxylate

• ChemBase编号: 365698
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: C1(=NOC(C(=O)NC2CCN(C(=O)OCC)CC2)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1ON=C(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H29N3O4/c1-2-31-25(30)28-15-13-20(14-16-28)26-24(29)22-17-21(27-32-22)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20,22-23H,2,13-17H2,1H3,(H,26,29)
• InChIKey: VRYYVPUKSRARCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(diphenylmethyl)-4,5-dihydro-1,2-oxazole-5-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(diphenylmethyl)-4,5-dihydro-1,2-oxazole-5-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[3-(diphenylmethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.887645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.275992
• LogD (pH = 7.4): 3.2796183
• Log P: 3.2796648
• 摩尔折射率: 120.6738 cm^3
• 极化性: 46.934624 Å^3
• 极化表面积: 80.23 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: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -6.03
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 5