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

• ChemBase编号: 633425
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)CCCO)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: OCCCN1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C21H31N3O3/c1-15-16(2)20(26-4)7-6-18(15)21-22-19(17(3)27-21)14-24-11-9-23(10-12-24)8-5-13-25/h6-7,25H,5,8-14H2,1-4H3
• InChIKey: GILXLYSKNCUZDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13445558
• LogD (pH = 7.4): 1.6178491
• Log P: 2.2484863
• 摩尔折射率: 118.7926 cm^3
• 极化性: 42.065445 Å^3
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.4
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 7