8-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 862870
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: n1c(occ1CN1CCC2(OCC(C2)O)CC1)c1ccccc1
• Canonical SMILES: OC1COC2(C1)CCN(CC2)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N2O3/c21-16-10-18(23-13-16)6-8-20(9-7-18)11-15-12-22-17(19-15)14-4-2-1-3-5-14/h1-5,12,16,21H,6-11,13H2
• InChIKey: MDJXBPQYONWTDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.372929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0311704
• LogD (pH = 7.4): 0.66037345
• Log P: 1.1058308
• 摩尔折射率: 97.1135 cm^3
• 极化性: 34.53465 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.09
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3