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

• ChemBase编号: 720408
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1c(noc1CN1CCN(Cc2ccc(F)cc2)CCC1)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H22FN5O/c21-17-7-5-16(6-8-17)14-25-10-3-11-26(13-12-25)15-19-23-20(24-27-19)18-4-1-2-9-22-18/h1-2,4-9H,3,10-15H2
• InChIKey: INZAQQZSZRWMTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7123479
• LogD (pH = 7.4): 2.49232
• Log P: 3.1738977
• 摩尔折射率: 113.1705 cm^3
• 极化性: 39.2881 Å^3
• 极化表面积: 58.29 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: 2.54
• LOG S: -1.79
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5