1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenylpiperazine

• ChemBase编号: 604119
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)c1ccccc1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C24H29N3O2/c1-17-18(2)23(28-4)11-10-21(17)24-25-22(19(3)29-24)16-26-12-14-27(15-13-26)20-8-6-5-7-9-20/h5-11H,12-16H2,1-4H3
• InChIKey: CWFCDLINZNQHDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2366145
• LogD (pH = 7.4): 4.6170235
• Log P: 4.7697487
• 摩尔折射率: 128.1334 cm^3
• 极化性: 45.146404 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.85
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4