2-[(5-methylhex-5-en-2-yl)amino]-N-(2-methylphenyl)acetamide

• ChemBase编号: 821945
• 分子式: C16H24N2O
• 平均质量: 260.37456
• 单一同位素质量: 260.1888634
• SMILES: N(C(=O)CNC(CCC(=C)C)C)c1c(C)cccc1
• Canonical SMILES: CC(=C)CCC(NCC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C16H24N2O/c1-12(2)9-10-14(4)17-11-16(19)18-15-8-6-5-7-13(15)3/h5-8,14,17H,1,9-11H2,2-4H3,(H,18,19)
• InChIKey: QESFTMWFFHAJII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylhex-5-en-2-yl)amino]-N-(2-methylphenyl)acetamide
• IUPAC传统名: 2-[(5-methylhex-5-en-2-yl)amino]-N-(2-methylphenyl)acetamide
• 别名: 2-[(1,4-dimethylpent-4-en-1-yl)amino]-N-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.644226
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.36506763
• LogD (pH = 7.4): 1.8982893
• Log P: 3.357244
• 摩尔折射率: 81.316 cm^3
• 极化性: 31.174805 Å^3
• 极化表面积: 41.13 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: 2
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.47
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 7