4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one

• ChemBase编号: 550187
• 分子式: C16H16FN3O4
• 平均质量: 333.3143432
• 单一同位素质量: 333.11248423
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CC(=O)NCCC1
• Canonical SMILES: O=C1NCCCN(C1)C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C16H16FN3O4/c17-11-3-1-4-12(7-11)23-10-15-19-13(9-24-15)16(22)20-6-2-5-18-14(21)8-20/h1,3-4,7,9H,2,5-6,8,10H2,(H,18,21)
• InChIKey: HTXFMKHMEYVNRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one
• 别名: 4-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 12.957648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16480173
• LogD (pH = 7.4): 0.16480069
• Log P: 0.16480175
• 摩尔折射率: 81.5863 cm^3
• 极化性: 30.792427 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: -1.99
• LOG S: -1.24
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4