1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}azepane

• ChemBase编号: 601433
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(nc(on1)CN1CCCCCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: C1CCCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H25N3O/c1-2-10-16-25(15-9-1)17-20-23-22(24-26-20)21(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,21H,1-2,9-10,15-17H2
• InChIKey: DFEFNUUOLOANPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1936011
• LogD (pH = 7.4): 4.8037434
• Log P: 5.1194816
• 摩尔折射率: 105.3026 cm^3
• 极化性: 40.078033 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.05
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5