4-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-1-methyl-2-phenylpiperazine

• ChemBase编号: 646747
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: c1(C(=O)N2CC(N(CC2)C)c2ccccc2)noc(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)N1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C23H25N3O4/c1-25-12-13-26(15-20(25)17-8-4-3-5-9-17)23(27)19-14-18(30-24-19)16-29-22-11-7-6-10-21(22)28-2/h3-11,14,20H,12-13,15-16H2,1-2H3
• InChIKey: DAKBXCCNKUPXRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.824322
• LogD (pH = 7.4): 2.9142487
• Log P: 2.9821255
• 摩尔折射率: 113.7492 cm^3
• 极化性: 43.38536 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.15
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5