3-ethyl-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine

• ChemBase编号: 696594
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C17H20FN3O3/c1-2-13-9-21(7-6-19-13)17(22)15-10-24-16(20-15)11-23-14-5-3-4-12(18)8-14/h3-5,8,10,13,19H,2,6-7,9,11H2,1H3
• InChIKey: NMSOXPPTVMMADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine
• IUPAC传统名: 3-ethyl-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperazine
• 别名: 3-ethyl-1-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67503613
• LogD (pH = 7.4): 1.0589725
• Log P: 1.7848192
• 摩尔折射率: 85.5846 cm^3
• 极化性: 32.84202 Å^3
• 极化表面积: 67.6 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: 0.18
• LOG S: -3.1
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5