1-ethyl-4-({3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperazine

• ChemBase编号: 602990
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)noc(c1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c1-2-23-9-11-24(12-10-23)14-17-13-18(22-27-17)20(26)25-8-7-19(25)15-3-5-16(21)6-4-15/h3-6,13,19H,2,7-12,14H2,1H3
• InChIKey: CZFSDKASHPCJCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperazine
• IUPAC传统名: 1-ethyl-4-({3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperazine
• 别名: 1-ethyl-4-[(3-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}isoxazol-5-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37548098
• LogD (pH = 7.4): 1.3555317
• Log P: 1.9023364
• 摩尔折射率: 102.6143 cm^3
• 极化性: 38.43931 Å^3
• 极化表面积: 52.82 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: 0
• Log P: -0.88
• LOG S: -2.47
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5