N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)hex-5-ynamide

• ChemBase编号: 322811
• 分子式: C15H19NOS
• 平均质量: 261.38246
• 单一同位素质量: 261.11873523
• SMILES: s1c(ccc1C)CN(C(=O)CCCC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)CCCC#C)Cc1ccc(s1)C
• InChI: InChI=1S/C15H19NOS/c1-4-6-7-8-15(17)16(11-5-2)12-14-10-9-13(3)18-14/h1,5,9-10H,2,6-8,11-12H2,3H3
• InChIKey: RAJQGTQICQVEPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)hex-5-ynamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)hex-5-ynamide
• 别名: N-allyl-N-[(5-methyl-2-thienyl)methyl]hex-5-ynamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6586158
• LogD (pH = 7.4): 3.658616
• Log P: 3.658616
• 摩尔折射率: 76.8723 cm^3
• 极化性: 29.020903 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: 2.79
• LOG S: -3.49
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 8