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

• ChemBase编号: 501821
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H21FN6O/c20-16-6-2-1-5-15(16)13-17-23-18(27-24-17)14-25-9-4-10-26(12-11-25)19-21-7-3-8-22-19/h1-3,5-8H,4,9-14H2
• InChIKey: NOYDKUOZCXURPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8676504
• LogD (pH = 7.4): 2.8558247
• Log P: 2.907184
• 摩尔折射率: 102.1308 cm^3
• 极化性: 37.280598 Å^3
• 极化表面积: 71.18 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: 0
• Log P: 1.72
• LOG S: -2.84
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5