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

• ChemBase编号: 612087
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C25H29N3O4/c1-17-12-20(8-9-23(17)31-4)25-26-22(18(2)32-25)15-27-10-11-28(24(29)16-27)14-19-6-5-7-21(13-19)30-3/h5-9,12-13H,10-11,14-16H2,1-4H3
• InChIKey: PZOQJIHZJINJJS-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)methyl]piperazin-2-one
• IUPAC传统名: 4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 1-(3-methoxybenzyl)-4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8417313
• LogD (pH = 7.4): 3.028766
• Log P: 3.0317574
• 摩尔折射率: 133.3506 cm^3
• 极化性: 47.789135 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 4.18
• LOG S: -2.98
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5