9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 745915
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: n1c(occ1CN1CC2(OCC1)CCCC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1occ(n1)CN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C18H22N2O2/c1-2-6-15(7-3-1)17-19-16(13-21-17)12-20-10-11-22-18(14-20)8-4-5-9-18/h1-3,6-7,13H,4-5,8-12,14H2
• InChIKey: LIMWRUZMENYFLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.952216
• LogD (pH = 7.4): 2.967384
• Log P: 3.0227463
• 摩尔折射率: 95.2668 cm^3
• 极化性: 33.920143 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.79
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3