7-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 709599
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: n1c(occ1CN1C(=O)CCC2(C1)COCC2)c1ccccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1coc(n1)c1ccccc1)COCC2
• InChI: InChI=1S/C18H20N2O3/c21-16-6-7-18(8-9-22-13-18)12-20(16)10-15-11-23-17(19-15)14-4-2-1-3-5-14/h1-5,11H,6-10,12-13H2
• InChIKey: SXXFEQDXJOMABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4930372
• LogD (pH = 7.4): 1.4930382
• Log P: 1.4930382
• 摩尔折射率: 95.321 cm^3
• 极化性: 33.600277 Å^3
• 极化表面积: 55.57 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: 1.61
• LOG S: -3.25
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3