2-{4-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}pyrazine

• ChemBase编号: 766028
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)N1CCN(CC1)c1cnccn1)C
• InChI: InChI=1S/C21H23N5O3/c1-15-3-4-16(2)19(11-15)28-14-17-12-18(24-29-17)21(27)26-9-7-25(8-10-26)20-13-22-5-6-23-20/h3-6,11-13H,7-10,14H2,1-2H3
• InChIKey: LYUJRGPDECCWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}pyrazine
• 别名: 2-[4-({5-[(2,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-1-piperazinyl]pyrazine

理论计算性质

Provided by Chembridge

• Log P: 1.42
• LOG S: -4.89
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 109.5838 cm^3
• 极化性: 40.408592 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4325244
• LogD (pH = 7.4): 2.4326308
• Log P: 2.4326322