1-(azepan-1-yl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one

• ChemBase编号: 435140
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N1CCCCCC1
• Canonical SMILES: O=C(N1CCCCCC1)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O2/c20-19(21,22)15-7-5-6-14(12-15)13-17-24-23-16(27-17)8-9-18(26)25-10-3-1-2-4-11-25/h5-7,12H,1-4,8-11,13H2
• InChIKey: JENKOCOBZMUPHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• IUPAC传统名: 1-(azepan-1-yl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• 别名: 1-(3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanoyl)azepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6732101
• LogD (pH = 7.4): 2.6732104
• Log P: 2.6732104
• 摩尔折射率: 95.8125 cm^3
• 极化性: 34.986145 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -5.04
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5