7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 688844
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N2CC3(COCC3)CCC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C19H22N2O3/c1-14-16(17(20-24-14)15-6-3-2-4-7-15)18(22)21-10-5-8-19(12-21)9-11-23-13-19/h2-4,6-7H,5,8-13H2,1H3
• InChIKey: KJOLHNSBNSRDSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.350582
• LogD (pH = 7.4): 2.3505828
• Log P: 2.3505828
• 摩尔折射率: 92.0917 cm^3
• 极化性: 35.83173 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -3.81
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2