ethyl 1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidine-4-carboxylate

• ChemBase编号: 555644
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C23H28N2O5/c1-2-28-23(27)17-9-11-25(12-10-17)22(26)21-14-20(30-24-21)15-29-19-8-7-16-5-3-4-6-18(16)13-19/h7-8,13-14,17H,2-6,9-12,15H2,1H3
• InChIKey: PXAYNZAOEPPISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidine-4-carboxylate
• 别名: ethyl 1-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5365038
• LogD (pH = 7.4): 3.5365038
• Log P: 3.5365038
• 摩尔折射率: 112.3349 cm^3
• 极化性: 42.557827 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: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -5.75
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5