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

• ChemBase编号: 597851
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C25H29N3O3/c1-17-15-21(7-10-24(17)30-4)25-26-23(19(3)31-25)16-27-11-13-28(14-12-27)22-8-5-20(6-9-22)18(2)29/h5-10,15H,11-14,16H2,1-4H3
• InChIKey: AAHMRQHOGXOWQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.563435
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.054837
• LogD (pH = 7.4): 3.7887514
• Log P: 3.8139749
• 摩尔折射率: 133.495 cm^3
• 极化性: 47.10145 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.55
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5