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

• ChemBase编号: 631988
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCN(CC1)CCCO
• Canonical SMILES: OCCCN1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c1-19-23(18-27-14-12-26(13-15-27)11-6-16-28)25-24(29-19)20-7-5-10-22(17-20)30-21-8-3-2-4-9-21/h2-5,7-10,17,28H,6,11-16,18H2,1H3
• InChIKey: WEBZRUNTHOSKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)propan-1-ol
• IUPAC传统名: 3-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)propan-1-ol
• 别名: 3-(4-{[5-methyl-2-(3-phenoxyphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5018833
• LogD (pH = 7.4): 2.2532926
• Log P: 2.879602
• 摩尔折射率: 128.4878 cm^3
• 极化性: 46.357864 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: 2.9
• LOG S: -3.64
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 8