N'-[(5-methylthiophen-2-yl)methyl]-N'-(prop-2-en-1-yl)pentanediamide

• ChemBase编号: 714343
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: s1c(ccc1C)CN(C(=O)CCCC(=O)N)CC=C
• Canonical SMILES: C=CCN(C(=O)CCCC(=O)N)Cc1ccc(s1)C
• InChI: InChI=1S/C14H20N2O2S/c1-3-9-16(10-12-8-7-11(2)19-12)14(18)6-4-5-13(15)17/h3,7-8H,1,4-6,9-10H2,2H3,(H2,15,17)
• InChIKey: KMUIYXAHQYDGOY-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)pentanediamide
• IUPAC传统名: N'-[(5-methylthiophen-2-yl)methyl]-N'-(prop-2-en-1-yl)pentanediamide
• 别名: N-allyl-N-[(5-methyl-2-thienyl)methyl]pentanediamide

理论计算性质

JChem

• Acid pKa: 16.259672
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8940176
• LogD (pH = 7.4): 1.8940177
• Log P: 1.8940177
• 摩尔折射率: 77.2973 cm^3
• 极化性: 29.503916 Å^3
• 极化表面积: 63.4 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: 2
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.61
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 8