1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazine

• ChemBase编号: 590701
• 分子式: C21H25N5O3S
• 平均质量: 427.5199
• 单一同位素质量: 427.16781069
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C21H25N5O3S/c1-24-8-7-22-20(24)14-25-9-11-26(12-10-25)21(27)17-13-16(29-23-17)15-28-18-5-3-4-6-19(18)30-2/h3-8,13H,9-12,14-15H2,1-2H3
• InChIKey: UIEPYLGHVHAVQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3047525
• LogD (pH = 7.4): 1.867333
• Log P: 1.8866193
• 摩尔折射率: 117.5532 cm^3
• 极化性: 44.353855 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.28
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 6