5-methoxy-9-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 701894
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C17H26N2O4/c1-12(2)14-11-13(18-23-14)16(20)19-8-6-17(7-9-19)15(21-3)5-4-10-22-17/h11-12,15H,4-10H2,1-3H3
• InChIKey: OYPCPGMMQHFABR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-9-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-(5-isopropyl-1,2-oxazole-3-carbonyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[(5-isopropylisoxazol-3-yl)carbonyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4122343
• LogD (pH = 7.4): 1.4122343
• Log P: 1.4122343
• 摩尔折射率: 86.7649 cm^3
• 极化性: 33.003387 Å^3
• 极化表面积: 64.8 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: 0.51
• LOG S: -1.99
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 3