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

• ChemBase编号: 508266
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)CCO)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: OCCN1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C20H29N3O3/c1-14-15(2)19(25-4)6-5-17(14)20-21-18(16(3)26-20)13-23-9-7-22(8-10-23)11-12-24/h5-6,24H,7-13H2,1-4H3
• InChIKey: VIHBJHWPMSSZRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06313294
• LogD (pH = 7.4): 1.7509111
• Log P: 2.1885264
• 摩尔折射率: 113.9272 cm^3
• 极化性: 40.223267 Å^3
• 极化表面积: 61.97 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: 1
• Log P: 2.34
• LOG S: -2.81
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 6