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

• ChemBase编号: 530613
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)CC)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: CCN1CCN(CC1=O)Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C20H27N3O4/c1-6-23-10-9-22(12-18(23)24)11-16-14(3)27-20(21-16)15-7-8-17(25-4)13(2)19(15)26-5/h7-8H,6,9-12H2,1-5H3
• InChIKey: LIERAVHGSTWWHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4631926
• LogD (pH = 7.4): 1.6608876
• Log P: 1.6640922
• 摩尔折射率: 113.4866 cm^3
• 极化性: 40.054874 Å^3
• 极化表面积: 68.04 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: 0
• Log P: 2.21
• LOG S: -3.81
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6