4-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 766354
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(nc(c(o1)C)CN1CC2(OCC1)CNCCOC2)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCOC2(C1)CNCCOC2)c1ccccc1C
• InChI: InChI=1S/C20H27N3O3/c1-15-5-3-4-6-17(15)19-22-18(16(2)26-19)11-23-8-10-25-20(13-23)12-21-7-9-24-14-20/h3-6,21H,7-14H2,1-2H3
• InChIKey: FEGHDYGWYWNRSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.347099
• LogD (pH = 7.4): 0.13031736
• Log P: 1.8578902
• 摩尔折射率: 110.5136 cm^3
• 极化性: 39.662212 Å^3
• 极化表面积: 59.76 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: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.21
• 极化表面积: 59.76 Å^2
• 可自由旋转的化学键: 3