2-(4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 652593
• 分子式: C20H21N5O3S
• 平均质量: 411.47744
• 单一同位素质量: 411.13651056
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H21N5O3S/c1-29-18-6-3-2-5-17(18)27-14-15-13-16(23-28-15)19(26)24-9-11-25(12-10-24)20-21-7-4-8-22-20/h2-8,13H,9-12,14H2,1H3
• InChIKey: MWKQXMJGXQWKSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazin-1-yl)pyrimidine
• 别名: 2-{4-[(5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolyl)carbonyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.62805
• LogD (pH = 7.4): 2.6301427
• Log P: 2.6301696
• 摩尔折射率: 112.8709 cm^3
• 极化性: 41.779453 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.61
• LOG S: -4.76
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5