1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-4-(4-fluorophenyl)-1,4-diazepane

• ChemBase编号: 610640
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C18H20FN3O2/c19-14-4-6-15(7-5-14)21-8-1-9-22(11-10-21)18(23)16-12-17(24-20-16)13-2-3-13/h4-7,12-13H,1-3,8-11H2
• InChIKey: KPKOSJZUXKQIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-4-(4-fluorophenyl)-1,4-diazepane
• IUPAC传统名: 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-4-(4-fluorophenyl)-1,4-diazepane
• 别名: 1-[(5-cyclopropyl-3-isoxazolyl)carbonyl]-4-(4-fluorophenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5621798
• LogD (pH = 7.4): 2.5855596
• Log P: 2.585866
• 摩尔折射率: 89.9733 cm^3
• 极化性: 32.80434 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.53
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3