2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 848161
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(c(noc1C)c1ccccc1)C(N1CCN(c2nccnc2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C(c1c(C)onc1c1ccccc1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C20H21N5O3/c1-14-17(18(23-28-14)15-5-3-2-4-6-15)19(20(26)27)25-11-9-24(10-12-25)16-13-21-7-8-22-16/h2-8,13,19H,9-12H2,1H3,(H,26,27)
• InChIKey: NGIXXGMUSRKWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (5-methyl-3-phenyl-1,2-oxazol-4-yl)[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• 别名: (5-methyl-3-phenylisoxazol-4-yl)(4-pyrazin-2-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.2037032
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.1422644
• LogD (pH = 7.4): -0.9364254
• Log P: -0.11791234
• 摩尔折射率: 104.3348 cm^3
• 极化性: 40.32471 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.8
• LOG S: -5.57
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5