(2S,5R)-1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,5-dimethylpiperazine

• ChemBase编号: 641334
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1C[C@H](NC[C@@H]1C)C
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN1C[C@@H](C)NC[C@@H]1C
• InChI: InChI=1S/C19H27N3O3/c1-12-10-22(13(2)9-20-12)11-16-14(3)25-19(21-16)15-6-7-17(23-4)18(8-15)24-5/h6-8,12-13,20H,9-11H2,1-5H3/t12-,13+/m1/s1
• InChIKey: OARFBLJEDLPIFR-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5R)-1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,5-dimethylpiperazine
• IUPAC传统名: (2S,5R)-1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,5-dimethylpiperazine
• 别名: (2S,5R)-1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,5-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0419459
• LogD (pH = 7.4): 0.12559468
• Log P: 2.1442165
• 摩尔折射率: 107.5586 cm^3
• 极化性: 38.59458 Å^3
• 极化表面积: 59.76 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: 3.18
• LOG S: -3.43
• 极化表面积: 59.76 Å^2
• 可自由旋转的化学键: 5