ethyl 3-[(2-methylphenyl)methyl]-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 767506
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3c(C)cccc3)CCC2)cc(no1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1onc(c1)C(C)C)Cc1ccccc1C
• InChI: InChI=1S/C23H30N2O4/c1-5-28-22(27)23(14-18-10-7-6-9-17(18)4)11-8-12-25(15-23)21(26)20-13-19(16(2)3)24-29-20/h6-7,9-10,13,16H,5,8,11-12,14-15H2,1-4H3
• InChIKey: OTHINUNFSRYARH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-isopropyl-1,2-oxazole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(3-isopropyl-5-isoxazolyl)carbonyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.310205
• LogD (pH = 7.4): 4.3102055
• Log P: 4.3102055
• 摩尔折射率: 112.026 cm^3
• 极化性: 42.579643 Å^3
• 极化表面积: 72.64 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: 0
• Log P: 4.4
• LOG S: -4.71
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4