(2S,5R)-1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-2,5-dimethylpiperazine

• ChemBase编号: 425700
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c1(C(=O)N2C[C@H](NC[C@@H]2C)C)nc(oc1)COc1cc2c(ccc(c2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1C[C@@H](C)NC[C@@H]1C
• InChI: InChI=1S/C22H25N3O4/c1-14-11-25(15(2)10-23-14)22(26)20-12-29-21(24-20)13-28-19-7-5-16-4-6-18(27-3)8-17(16)9-19/h4-9,12,14-15,23H,10-11,13H2,1-3H3/t14-,15+/m1/s1
• InChIKey: PLWNYDDTXMINGK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,5R)-1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-2,5-dimethylpiperazine
• IUPAC传统名: (2S,5R)-1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-2,5-dimethylpiperazine
• 别名: (2S,5R)-1-[(2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]-2,5-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.090962715
• LogD (pH = 7.4): 1.6430207
• Log P: 2.3679755
• 摩尔折射率: 108.1764 cm^3
• 极化性: 43.118237 Å^3
• 极化表面积: 76.83 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: 1
• Log P: 1.19
• LOG S: -3.1
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5