1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 777691
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(nc(c(o1)C)CN1CCC(=O)NCC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN1CCNC(=O)CC1)C)F
• InChI: InChI=1S/C17H20FN3O3/c1-11-15(10-21-7-5-16(22)19-6-8-21)20-17(24-11)13-9-12(23-2)3-4-14(13)18/h3-4,9H,5-8,10H2,1-2H3,(H,19,22)
• InChIKey: PMAQNCFFOYZPAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.2863655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49877438
• LogD (pH = 7.4): 0.930845
• Log P: 1.1075727
• 摩尔折射率: 97.2527 cm^3
• 极化性: 33.62776 Å^3
• 极化表面积: 67.6 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: 0.57
• LOG S: -2.12
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4