7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 523710
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1nnc(o1)c1ccccc1)COCC2
• InChI: InChI=1S/C17H19N3O3/c21-15-6-7-17(8-9-22-12-17)11-20(15)10-14-18-19-16(23-14)13-4-2-1-3-5-13/h1-5H,6-12H2
• InChIKey: RBKMBPBQFZUOLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52428097
• LogD (pH = 7.4): 0.5242811
• Log P: 0.52428114
• 摩尔折射率: 95.3864 cm^3
• 极化性: 32.74824 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 0.31
• LOG S: -2.16
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3