5-ethyl-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 333259
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(noc(c1)CC)C(=O)NCC1OC2(CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: CCc1onc(c1)C(=O)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C24H33N3O3/c1-2-20-17-22(26-30-20)23(28)25-18-21-10-11-24(29-21)12-15-27(16-13-24)14-6-9-19-7-4-3-5-8-19/h3-5,7-8,17,21H,2,6,9-16,18H2,1H3,(H,25,28)
• InChIKey: XDMCZXUCQIULLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-ethyl-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-ethyl-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.386223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06149925
• LogD (pH = 7.4): 1.1433533
• Log P: 3.3469086
• 摩尔折射率: 118.3408 cm^3
• 极化性: 45.138855 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -6.14
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7