8-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 850180
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN1C(=O)CCC2(OCCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1oc(c(n1)CN1CCC2(CCC1=O)CCCO2)C
• InChI: InChI=1S/C20H23FN2O3/c1-14-17(22-19(26-14)15-3-5-16(21)6-4-15)13-23-11-10-20(8-2-12-25-20)9-7-18(23)24/h3-6H,2,7-13H2,1H3
• InChIKey: IIQPEMGTBMZSAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1612492
• LogD (pH = 7.4): 2.1612542
• Log P: 2.1612542
• 摩尔折射率: 105.4318 cm^3
• 极化性: 36.887573 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.22
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3