1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-propylpiperazine

• ChemBase编号: 583278
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C18H21F2N3O3/c1-2-5-22-6-8-23(9-7-22)18(24)16-11-14(26-21-16)12-25-17-4-3-13(19)10-15(17)20/h3-4,10-11H,2,5-9,12H2,1H3
• InChIKey: JRAFEUFLDYALRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-propylpiperazine
• IUPAC传统名: 1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-propylpiperazine
• 别名: 1-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-propylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9275018
• LogD (pH = 7.4): 2.348237
• Log P: 2.5202909
• 摩尔折射率: 92.7086 cm^3
• 极化性: 34.432976 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.51
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4