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

• ChemBase编号: 829823
• 分子式: C27H27FN4O
• 平均质量: 442.5278832
• 单一同位素质量: 442.21688972
• SMILES: c1(nc(on1)CN1CCN(c2ccc(cc2)F)CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H27FN4O/c28-23-12-14-24(15-13-23)32-17-7-16-31(18-19-32)20-25-29-27(30-33-25)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-15,26H,7,16-20H2
• InChIKey: UNWXPKDCEDAIJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5172334
• LogD (pH = 7.4): 5.8242354
• Log P: 5.9475617
• 摩尔折射率: 130.19 cm^3
• 极化性: 48.604923 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.82
• LOG S: -5.49
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6