3-ethyl-1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperazine

• ChemBase编号: 562365
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC
• InChI: InChI=1S/C22H25N3O4/c1-3-17-12-25(9-8-23-17)22(26)20-13-29-21(24-20)14-28-19-7-5-15-4-6-18(27-2)10-16(15)11-19/h4-7,10-11,13,17,23H,3,8-9,12,14H2,1-2H3
• InChIKey: QFEPNJXRXYUGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperazine
• IUPAC传统名: 3-ethyl-1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperazine
• 别名: 3-ethyl-1-[(2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0140674515
• LogD (pH = 7.4): 1.748076
• Log P: 2.4739227
• 摩尔折射率: 108.2816 cm^3
• 极化性: 43.118256 Å^3
• 极化表面积: 76.83 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: 1
• Log P: 1.23
• LOG S: -3.13
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6