1-[(4-fluorophenyl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepane

• ChemBase编号: 523894
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: n1c(cc(o1)CN1CCN(Cc2ccc(F)cc2)CCC1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H24FN3O/c23-20-9-7-18(8-10-20)16-25-11-4-12-26(14-13-25)17-21-15-22(24-27-21)19-5-2-1-3-6-19/h1-3,5-10,15H,4,11-14,16-17H2
• InChIKey: BQMSRVQUSJZJMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-4-[(3-phenyl-5-isoxazolyl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1035118
• LogD (pH = 7.4): 2.8814898
• Log P: 4.0065193
• 摩尔折射率: 106.4289 cm^3
• 极化性: 41.72993 Å^3
• 极化表面积: 32.51 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: 2.67
• LOG S: -3.14
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5