N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(prop-2-en-1-ylsulfanyl)propanamide

• ChemBase编号: 348720
• 分子式: C17H23NOS2
• 平均质量: 321.50062
• 单一同位素质量: 321.12210636
• SMILES: N(C(=O)C(SCC=C)C)(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)C(SCC=C)C)C1CC1
• InChI: InChI=1S/C17H23NOS2/c1-4-11-21-13(2)17(19)18(15-7-8-15)12-14-5-9-16(20-3)10-6-14/h4-6,9-10,13,15H,1,7-8,11-12H2,2-3H3
• InChIKey: QZWMLGWKNNYXSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(prop-2-en-1-ylsulfanyl)propanamide
• IUPAC传统名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(prop-2-en-1-ylsulfanyl)propanamide
• 别名: 2-(allylthio)-N-cyclopropyl-N-[4-(methylthio)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.0451293
• LogD (pH = 7.4): 4.0451293
• Log P: 4.0451293
• 摩尔折射率: 95.028 cm^3
• 极化性: 36.94077 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.78
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 8