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

• ChemBase编号: 609173
• 分子式: C23H24F4N4O
• 平均质量: 448.4564728
• 单一同位素质量: 448.18862429
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F4N4O/c24-20-7-2-5-18(13-20)15-30-8-3-9-31(11-10-30)16-22-28-21(29-32-22)14-17-4-1-6-19(12-17)23(25,26)27/h1-2,4-7,12-13H,3,8-11,14-16H2
• InChIKey: IWKLVBBXFBJAQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane
• 别名: 1-(3-fluorobenzyl)-4-({3-[3-(trifluoromethyl)benzyl]-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): 2.482577
• LogD (pH = 7.4): 4.2443104
• Log P: 4.8616533
• 摩尔折射率: 115.6083 cm^3
• 极化性: 42.325726 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.35
• LOG S: -4.04
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6