5-[2-(methylsulfanyl)phenoxymethyl]-N,N-bis(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 610008
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1noc(c1)COc1ccccc1SC)CC=C
• InChI: InChI=1S/C18H20N2O3S/c1-4-10-20(11-5-2)18(21)15-12-14(23-19-15)13-22-16-8-6-7-9-17(16)24-3/h4-9,12H,1-2,10-11,13H2,3H3
• InChIKey: SZOBUFWENSVPEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylsulfanyl)phenoxymethyl]-N,N-bis(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[2-(methylsulfanyl)phenoxymethyl]-N,N-bis(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• 别名: N,N-diallyl-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5991538
• LogD (pH = 7.4): 3.5991538
• Log P: 3.5991538
• 摩尔折射率: 98.0374 cm^3
• 极化性: 36.72094 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.21
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8