(3E)-N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}hex-3-enamide

• ChemBase编号: 728226
• 分子式: C17H23NOS
• 平均质量: 289.43562
• 单一同位素质量: 289.15003536
• SMILES: N(C1CC1)(C(=O)C/C=C/CC)Cc1ccc(SC)cc1
• Canonical SMILES: CC/C=C/CC(=O)N(C1CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H23NOS/c1-3-4-5-6-17(19)18(15-9-10-15)13-14-7-11-16(20-2)12-8-14/h4-5,7-8,11-12,15H,3,6,9-10,13H2,1-2H3/b5-4+
• InChIKey: NVEMZZFRCPSLNN-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}hex-3-enamide
• IUPAC传统名: (3E)-N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}hex-3-enamide
• 别名: (3E)-N-cyclopropyl-N-[4-(methylthio)benzyl]hex-3-enamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9076388
• LogD (pH = 7.4): 3.9076388
• Log P: 3.9076388
• 摩尔折射率: 88.3885 cm^3
• 极化性: 33.880775 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.48
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 7