N-methyl-N'-[2-(methylsulfanyl)phenyl]-N-[1-(1,2-oxazol-3-yl)ethyl]butanediamide

• ChemBase编号: 745176
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(nocc1)C(N(C(=O)CCC(=O)Nc1c(SC)cccc1)C)C
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)N(C(c1ccon1)C)C
• InChI: InChI=1S/C17H21N3O3S/c1-12(13-10-11-23-19-13)20(2)17(22)9-8-16(21)18-14-6-4-5-7-15(14)24-3/h4-7,10-12H,8-9H2,1-3H3,(H,18,21)
• InChIKey: RZJKXTBEOWJMAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N'-[2-(methylsulfanyl)phenyl]-N-[1-(1,2-oxazol-3-yl)ethyl]butanediamide
• IUPAC传统名: N-methyl-N'-[2-(methylsulfanyl)phenyl]-N-[1-(1,2-oxazol-3-yl)ethyl]succinamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-N'-[2-(methylthio)phenyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.134188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0437
• LogD (pH = 7.4): 2.0436995
• Log P: 2.0437002
• 摩尔折射率: 96.2151 cm^3
• 极化性: 36.108776 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.8
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7