8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 827555
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c1(c(noc1C)c1c(Cl)cccc1)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1Cl)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C19H21ClN2O3/c1-13-16(17(21-25-13)14-5-2-3-6-15(14)20)18(23)22-10-8-19(9-11-22)7-4-12-24-19/h2-3,5-6H,4,7-12H2,1H3
• InChIKey: ATMAMIDCFVPDRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-{[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}-1-oxa-8-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): 2.763217
• LogD (pH = 7.4): 2.7632177
• Log P: 2.7632177
• 摩尔折射率: 96.9966 cm^3
• 极化性: 37.72657 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: 1.16
• LOG S: -2.82
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2