1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-4-yl)piperazine

• ChemBase编号: 351507
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C22H24N4O3/c1-16-4-3-5-17(2)21(16)28-15-19-14-20(24-29-19)22(27)26-12-10-25(11-13-26)18-6-8-23-9-7-18/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: WUFVPCXONKKBPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-4-yl)piperazine
• 别名: 1-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0729163
• LogD (pH = 7.4): 2.221226
• Log P: 3.0558472
• 摩尔折射率: 111.4272 cm^3
• 极化性: 41.27704 Å^3
• 极化表面积: 71.7 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -4.82
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5