2-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 777847
• 分子式: C21H25N3O5
• 平均质量: 399.4403
• 单一同位素质量: 399.17942092
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C21H25N3O5/c1-23-10-3-8-21(20(23)26)9-11-24(14-21)19(25)17-12-29-18(22-17)13-28-16-6-4-15(27-2)5-7-16/h4-7,12H,3,8-11,13-14H2,1-2H3
• InChIKey: VTXQTOYSJFAIFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0331858
• LogD (pH = 7.4): 1.0331861
• Log P: 1.0331861
• 摩尔折射率: 104.7461 cm^3
• 极化性: 40.1764 Å^3
• 极化表面积: 85.11 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: -0.33
• LOG S: -3.14
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 5