1-benzyl-4-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-6-ol

• ChemBase编号: 724198
• 分子式: C16H19F3N4O2
• 平均质量: 356.3428696
• 单一同位素质量: 356.14601053
• SMILES: c1(nc(on1)CN1CC(CN(Cc2ccccc2)CC1)O)C(F)(F)F
• Canonical SMILES: OC1CN(CCN(C1)Cc1ccccc1)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4O2/c17-16(18,19)15-20-14(25-21-15)11-23-7-6-22(9-13(24)10-23)8-12-4-2-1-3-5-12/h1-5,13,24H,6-11H2
• InChIKey: ISAXEVWVQDESKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-benzyl-4-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-6-ol
• 别名: 1-benzyl-4-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.514786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22937946
• LogD (pH = 7.4): 1.5597912
• Log P: 2.3906605
• 摩尔折射率: 86.8036 cm^3
• 极化性: 32.043324 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.43
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5