4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 657043
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C24H27N3O4/c1-16-12-18(8-9-22(16)30-4)24-25-21(17(2)31-24)14-26-10-11-27(23(28)15-26)19-6-5-7-20(13-19)29-3/h5-9,12-13H,10-11,14-15H2,1-4H3
• InChIKey: PBQVKIZUYOESTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.526134
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8392198
• LogD (pH = 7.4): 2.9634056
• Log P: 2.9652426
• 摩尔折射率: 128.5156 cm^3
• 极化性: 45.93854 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: 4.58
• LOG S: -3.65
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4