8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 606565
• 分子式: C19H20ClN3O4
• 平均质量: 389.8328
• 单一同位素质量: 389.11423382
• SMILES: c1(c(noc1C)c1c(Cl)cccc1)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1c(C)onc1c1ccccc1Cl
• InChI: InChI=1S/C19H20ClN3O4/c1-12-15(16(22-27-12)13-5-2-3-6-14(13)20)17(24)23-9-4-7-19(8-10-23)11-21-18(25)26-19/h2-3,5-6H,4,7-11H2,1H3,(H,21,25)
• InChIKey: GHJIYGSESKDMMN-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-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.517873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3913867
• LogD (pH = 7.4): 2.3913844
• Log P: 2.3913872
• 摩尔折射率: 100.1049 cm^3
• 极化性: 38.98244 Å^3
• 极化表面积: 84.67 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: 0.94
• LOG S: -2.85
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 2