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

• ChemBase编号: 517293
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN1C(=O)CCC2(OCCC2)CC1
• Canonical SMILES: Fc1cccc(c1)c1oc(c(n1)CN1CCC2(CCC1=O)CCCO2)C
• InChI: InChI=1S/C20H23FN2O3/c1-14-17(22-19(26-14)15-4-2-5-16(21)12-15)13-23-10-9-20(7-3-11-25-20)8-6-18(23)24/h2,4-5,12H,3,6-11,13H2,1H3
• InChIKey: LGDIBWXRKPEYGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-{[2-(3-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): 2.1612499
• LogD (pH = 7.4): 2.1612542
• Log P: 2.1612542
• 摩尔折射率: 105.4318 cm^3
• 极化性: 36.890484 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: 2.85
• LOG S: -4.25
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3