1-(4-fluorophenyl)-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane

• ChemBase编号: 864701
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: n1c(onc1CCC)CN1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: CCCc1noc(n1)CN1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H23FN4O/c1-2-4-16-19-17(23-20-16)13-21-9-3-10-22(12-11-21)15-7-5-14(18)6-8-15/h5-8H,2-4,9-13H2,1H3
• InChIKey: USOJEZNYXBIZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-(4-fluorophenyl)-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane
• 别名: 1-(4-fluorophenyl)-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.058128
• LogD (pH = 7.4): 3.386004
• Log P: 3.5168445
• 摩尔折射率: 90.0265 cm^3
• 极化性: 33.138462 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.63
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3