8-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 703309
• 分子式: C20H22N4O5
• 平均质量: 398.41248
• 单一同位素质量: 398.15901982
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1CCC2(N=C(NC2=O)C)CC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCC2(CC1)N=C(NC2=O)C
• InChI: InChI=1S/C20H22N4O5/c1-13-21-19(26)20(23-13)7-9-24(10-8-20)18(25)16-11-29-17(22-16)12-28-15-5-3-14(27-2)4-6-15/h3-6,11H,7-10,12H2,1-2H3,(H,21,23,26)
• InChIKey: VIWFBSJXZUORPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.248343
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.04066373
• LogD (pH = 7.4): 0.04202939
• Log P: 0.04204738
• 摩尔折射率: 102.0625 cm^3
• 极化性: 39.09584 Å^3
• 极化表面积: 106.26 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: 7
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.91
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5