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

• ChemBase编号: 545297
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c1-11-14(10-23-7-5-15(24)21-6-8-23)22-16(25-11)12-3-2-4-13(9-12)17(18,19)20/h2-4,9H,5-8,10H2,1H3,(H,21,24)
• InChIKey: DGROTOZTEHYZOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.990431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30846587
• LogD (pH = 7.4): 1.791948
• Log P: 2.0003905
• 摩尔折射率: 96.5468 cm^3
• 极化性: 32.498604 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.28
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3