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

• ChemBase编号: 827652
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C24H29N3O3/c1-17-15-19(5-10-23(17)29-4)24-25-22(18(2)30-24)16-26-11-13-27(14-12-26)20-6-8-21(28-3)9-7-20/h5-10,15H,11-14,16H2,1-4H3
• InChIKey: ZLPBFLOTHSAFHB-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-methoxyphenyl)piperazine
• IUPAC传统名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methoxyphenyl)piperazine
• 别名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methoxyphenyl)piperazine

理论计算性质

Provided by Chembridge

• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.38

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.63415
• LogD (pH = 7.4): 3.9659443
• Log P: 4.098656
• 摩尔折射率: 129.5554 cm^3
• 极化性: 45.88484 Å^3
• 极化表面积: 50.97 Å^2