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

• ChemBase编号: 624554
• 分子式: C21H22ClFN4O
• 平均质量: 400.8769832
• 单一同位素质量: 400.14661724
• SMILES: n1c(noc1CN1CCN(Cc2cc(F)ccc2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClFN4O/c22-18-6-2-5-17(13-18)21-24-20(28-25-21)15-27-9-3-8-26(10-11-27)14-16-4-1-7-19(23)12-16/h1-2,4-7,12-13H,3,8-11,14-15H2
• InChIKey: GMWFFSUZBPSKKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.130549
• LogD (pH = 7.4): 3.9094474
• Log P: 4.5847397
• 摩尔折射率: 120.5042 cm^3
• 极化性: 42.04362 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: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -3.1
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5