2-methyl-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)butanamide

• ChemBase编号: 487429
• 分子式: C17H21NO
• 平均质量: 255.35474
• 单一同位素质量: 255.1623143
• SMILES: C(=O)(N(CC#Cc1ccccc1)CC=C)C(CC)C
• Canonical SMILES: CCC(C(=O)N(CC#Cc1ccccc1)CC=C)C
• InChI: InChI=1S/C17H21NO/c1-4-13-18(17(19)15(3)5-2)14-9-12-16-10-7-6-8-11-16/h4,6-8,10-11,15H,1,5,13-14H2,2-3H3
• InChIKey: GHMLOIQJNDUFJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)butanamide
• IUPAC传统名: 2-methyl-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)butanamide
• 别名: N-allyl-2-methyl-N-(3-phenylprop-2-yn-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.0347214
• LogD (pH = 7.4): 4.0347214
• Log P: 4.0347214
• 摩尔折射率: 77.4689 cm^3
• 极化性: 30.475838 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: 3.06
• LOG S: -3.67
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 7