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

• ChemBase编号: 499648
• 分子式: C19H19FN4O4
• 平均质量: 386.3769632
• 单一同位素质量: 386.13903333
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CCC2(N=C(NC2=O)C)CC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCC2(CC1)N=C(NC2=O)C
• InChI: InChI=1S/C19H19FN4O4/c1-12-21-18(26)19(23-12)5-7-24(8-6-19)17(25)15-10-28-16(22-15)11-27-14-4-2-3-13(20)9-14/h2-4,9-10H,5-8,11H2,1H3,(H,21,23,26)
• InChIKey: FFBCKZGDVQIURJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-({2-[(3-fluorophenoxy)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34103695
• LogD (pH = 7.4): 0.34240258
• Log P: 0.34242058
• 摩尔折射率: 95.8157 cm^3
• 极化性: 36.30594 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.94
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4