methyl 2-(1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate

• ChemBase编号: 478559
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)CC(=O)OC)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1nc(oc1C)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C23H25N3O5/c1-14-18(13-26-11-10-24-22(28)19(26)12-21(27)30-3)25-23(31-14)17-8-9-20(29-2)16-7-5-4-6-15(16)17/h4-9,19H,10-13H2,1-3H3,(H,24,28)
• InChIKey: ZCNHRSPEZUXMOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl (1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-oxo-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.782835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6403004
• LogD (pH = 7.4): 1.7879323
• Log P: 1.7901812
• 摩尔折射率: 124.0855 cm^3
• 极化性: 45.873623 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.06
• LOG S: -2.16
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5