2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-(4-fluoro-3-methylphenyl)acetic acid

• ChemBase编号: 672793
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(c2cc(c(cc2)F)C)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)C)F)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H20FN3O3/c1-13-12-14(6-7-15(13)21)18(19(25)26)23-8-10-24(11-9-23)20-22-16-4-2-3-5-17(16)27-20/h2-7,12,18H,8-11H2,1H3,(H,25,26)
• InChIKey: OBRHOOLHEOBUPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-(4-fluoro-3-methylphenyl)acetic acid
• IUPAC传统名: [4-(1,3-benzoxazol-2-yl)piperazin-1-yl](4-fluoro-3-methylphenyl)acetic acid
• 别名: [4-(1,3-benzoxazol-2-yl)piperazin-1-yl](4-fluoro-3-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4305186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3117836
• LogD (pH = 7.4): 1.1460222
• Log P: 2.3761697
• 摩尔折射率: 98.3752 cm^3
• 极化性: 38.338886 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -5.01
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4