1-methyl-4-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-2-phenylpiperazine

• ChemBase编号: 593041
• 分子式: C23H25N3O3S
• 平均质量: 423.5279
• 单一同位素质量: 423.16166268
• SMILES: c1(C(=O)N2CC(N(CC2)C)c2ccccc2)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C23H25N3O3S/c1-25-12-13-26(15-20(25)17-8-4-3-5-9-17)23(27)19-14-18(29-24-19)16-28-21-10-6-7-11-22(21)30-2/h3-11,14,20H,12-13,15-16H2,1-2H3
• InChIKey: QPKQHAOORMNUQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.61021
• LogD (pH = 7.4): 3.700137
• Log P: 3.768014
• 摩尔折射率: 120.0449 cm^3
• 极化性: 45.74852 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5