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

• ChemBase编号: 447731
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C1(C(=O)NC2CCN(C(=O)OCC)CC2)ON=C(C1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1ON=C(C1)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O4/c1-2-26-20(25)23-12-10-16(11-13-23)21-19(24)18-14-17(22-27-18)9-8-15-6-4-3-5-7-15/h3-7,16,18H,2,8-14H2,1H3,(H,21,24)
• InChIKey: VQYSOPUWMFVRAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.89055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0383482
• LogD (pH = 7.4): 2.0473275
• Log P: 2.0474432
• 摩尔折射率: 100.6053 cm^3
• 极化性: 39.134132 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: 3.14
• LOG S: -4.95
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 5