1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methoxybenzoyl)piperazine

• ChemBase编号: 697151
• 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)CN1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C25H29N3O4/c1-17-15-20(7-10-23(17)31-4)24-26-22(18(2)32-24)16-27-11-13-28(14-12-27)25(29)19-5-8-21(30-3)9-6-19/h5-10,15H,11-14,16H2,1-4H3
• InChIKey: NEDDWTSOCAUVFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.809799
• LogD (pH = 7.4): 3.2777362
• Log P: 3.2886047
• 摩尔折射率: 133.9986 cm^3
• 极化性: 47.57377 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: 3.79
• LOG S: -3.93
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4