9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 328685
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC2(CC1)OCCCC2O)C
• InChI: InChI=1S/C16H24N2O4/c1-3-12-14(11(2)22-17-12)15(20)18-8-6-16(7-9-18)13(19)5-4-10-21-16/h13,19H,3-10H2,1-2H3
• InChIKey: FCZILQZWVLKQSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32766137
• LogD (pH = 7.4): 0.3276681
• Log P: 0.3276683
• 摩尔折射率: 82.6085 cm^3
• 极化性: 31.025091 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.7
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2