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

• ChemBase编号: 618803
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: n1c(noc1CN1CCN(c2ccc(cc2)F)CCC1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C17H21FN4O/c18-14-4-6-15(7-5-14)22-9-1-8-21(10-11-22)12-16-19-17(20-23-16)13-2-3-13/h4-7,13H,1-3,8-12H2
• InChIKey: YGSNMIKIOOUTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-(4-fluorophenyl)-1,4-diazepane
• IUPAC传统名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-(4-fluorophenyl)-1,4-diazepane
• 别名: 1-[(3-cyclopropyl-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): 1.7462492
• LogD (pH = 7.4): 3.043014
• Log P: 3.1628325
• 摩尔折射率: 88.1978 cm^3
• 极化性: 32.4198 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.73
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4