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

• ChemBase编号: 397512
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CC)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)c1noc(c1)COc1ccccc1SC
• InChI: InChI=1S/C18H21N3O4S/c1-3-14-17(22)19-8-9-21(14)18(23)13-10-12(25-20-13)11-24-15-6-4-5-7-16(15)26-2/h4-7,10,14H,3,8-9,11H2,1-2H3,(H,19,22)
• InChIKey: WYNYARDCEJQDAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0111065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9511325
• LogD (pH = 7.4): 1.9511316
• Log P: 1.9511325
• 摩尔折射率: 99.5644 cm^3
• 极化性: 37.742764 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 1.99
• LOG S: -2.7
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4