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

• ChemBase编号: 672119
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H27N3O5/c1-2-28-22(27)25-11-9-24(10-12-25)21(26)20-14-19(30-23-20)15-29-18-8-7-16-5-3-4-6-17(16)13-18/h7-8,13-14H,2-6,9-12,15H2,1H3
• InChIKey: DHSKPSUJIULRLP-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-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0108042
• LogD (pH = 7.4): 3.0108042
• Log P: 3.0108042
• 摩尔折射率: 111.1288 cm^3
• 极化性: 41.877956 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.7
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 4