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

• ChemBase编号: 735226
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCN(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H25N3O4/c1-17-21(15-25-10-12-26(13-11-25)16-22(27)28)24-23(29-17)18-6-5-9-20(14-18)30-19-7-3-2-4-8-19/h2-9,14H,10-13,15-16H2,1H3,(H,27,28)
• InChIKey: FDBVYIVPSNEGCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)acetic acid
• IUPAC传统名: (4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)acetic acid
• 别名: (4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.0132937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54774183
• LogD (pH = 7.4): 0.11729886
• Log P: 0.5322028
• 摩尔折射率: 123.4147 cm^3
• 极化性: 44.398266 Å^3
• 极化表面积: 79.04 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: 7
• 质子供体: 1
• Log P: 3.74
• LOG S: -7.43
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 7