1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 407195
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: n1c(cc(o1)CCC(=O)N1CCN(Cc2ccc(F)cc2)CCC1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C18H22FN3O3/c19-15-4-2-14(3-5-15)13-21-8-1-9-22(11-10-21)18(24)7-6-16-12-17(23)20-25-16/h2-5,12H,1,6-11,13H2,(H,20,23)
• InChIKey: PWAXQCIRQXOAHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• 别名: 5-{3-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.9523816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32469282
• LogD (pH = 7.4): 0.63255763
• Log P: 0.74654806
• 摩尔折射率: 93.0946 cm^3
• 极化性: 34.80421 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.23
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5