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

• ChemBase编号: 348222
• 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)CCCO)c1c(OCC)cccc1
• Canonical SMILES: OCCCN1CCN(CC1)Cc1nc(oc1C)c1ccccc1OCC
• InChI: InChI=1S/C20H29N3O3/c1-3-25-19-8-5-4-7-17(19)20-21-18(16(2)26-20)15-23-12-10-22(11-13-23)9-6-14-24/h4-5,7-8,24H,3,6,9-15H2,1-2H3
• InChIKey: IXAJRVBCBDYEQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)propan-1-ol
• IUPAC传统名: 3-(4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)propan-1-ol
• 别名: 3-(4-{[2-(2-ethoxyphenyl)-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): -0.7911473
• LogD (pH = 7.4): 0.9588372
• Log P: 1.5784514
• 摩尔折射率: 113.4588 cm^3
• 极化性: 40.384335 Å^3
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.6
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 8