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

• ChemBase编号: 465982
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C23H29N3O5/c1-2-29-23(28)26-11-9-18(10-12-26)24-22(27)21-14-20(31-25-21)15-30-19-8-7-16-5-3-4-6-17(16)13-19/h7-8,13-14,18H,2-6,9-12,15H2,1H3,(H,24,27)
• InChIKey: FYRXCHDPALURBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.300692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9668145
• LogD (pH = 7.4): 2.9668097
• Log P: 2.9668148
• 摩尔折射率: 115.6331 cm^3
• 极化性: 43.709965 Å^3
• 极化表面积: 93.9 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: 1
• Log P: 3.74
• LOG S: -6.96
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5