4-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-ethylpiperazin-2-one

• ChemBase编号: 533037
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)CC)c1c(c(OC)ccc1)OC
• Canonical SMILES: CCC1C(=O)NCCN1Cc1nc(oc1C)c1cccc(c1OC)OC
• InChI: InChI=1S/C19H25N3O4/c1-5-15-18(23)20-9-10-22(15)11-14-12(2)26-19(21-14)13-7-6-8-16(24-3)17(13)25-4/h6-8,15H,5,9-11H2,1-4H3,(H,20,23)
• InChIKey: VGFNZCVVMHKOSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-ethylpiperazin-2-one
• IUPAC传统名: 4-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-ethylpiperazin-2-one
• 别名: 4-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-ethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.568162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2987484
• LogD (pH = 7.4): 1.654387
• Log P: 1.6614734
• 摩尔折射率: 107.818 cm^3
• 极化性: 38.295544 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: 1.75
• LOG S: -1.15
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3