1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethan-1-one

• ChemBase编号: 717417
• 分子式: C13H19F3N4O2
• 平均质量: 320.3107696
• 单一同位素质量: 320.14601053
• SMILES: c1(oc(nn1)C(C)(C)C)N1CCN(C(=O)C(F)(F)F)CCC1
• Canonical SMILES: O=C(C(F)(F)F)N1CCCN(CC1)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C13H19F3N4O2/c1-12(2,3)9-17-18-11(22-9)20-6-4-5-19(7-8-20)10(21)13(14,15)16/h4-8H2,1-3H3
• InChIKey: XYDBAXSTWLTOOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethan-1-one
• IUPAC传统名: 1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
• 别名: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-(trifluoroacetyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9358826
• LogD (pH = 7.4): 1.9358828
• Log P: 1.9358828
• 摩尔折射率: 75.2255 cm^3
• 极化性: 26.80065 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.45
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3