4-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4-diazabicyclo[3.2.2]nonane

• ChemBase编号: 746008
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2C3CCN(CC2)CC3)nc(oc1)COc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N1CCN2CCC1CC2
• InChI: InChI=1S/C20H25N3O4/c1-14-3-4-17(18(11-14)25-2)26-13-19-21-16(12-27-19)20(24)23-10-9-22-7-5-15(23)6-8-22/h3-4,11-12,15H,5-10,13H2,1-2H3
• InChIKey: YEJZHIZJVOQCIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4-diazabicyclo[3.2.2]nonane
• IUPAC传统名: 4-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4-diazabicyclo[3.2.2]nonane
• 别名: 4-({2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,4-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6243005
• LogD (pH = 7.4): 1.0455757
• Log P: 1.4499795
• 摩尔折射率: 100.6565 cm^3
• 极化性: 38.534626 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.39
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5