1-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-methylpiperazine

• ChemBase编号: 358344
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C17H20ClN3O4/c1-20-5-7-21(8-6-20)17(22)14-10-13(25-19-14)11-24-15-4-3-12(18)9-16(15)23-2/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: JCALHPHGAKGYKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-methylpiperazine
• IUPAC传统名: 1-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-methylpiperazine
• 别名: 1-({5-[(4-chloro-2-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7446558
• LogD (pH = 7.4): 1.7482845
• Log P: 1.80193
• 摩尔折射率: 94.2712 cm^3
• 极化性: 35.746693 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -1.98
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4