(furan-3-ylmethyl)(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amine

• ChemBase编号: 335690
• 分子式: C17H17NO
• 平均质量: 251.32298
• 单一同位素质量: 251.13101417
• SMILES: C(#Cc1ccccc1)CN(Cc1cocc1)CC=C
• Canonical SMILES: C=CCN(Cc1cocc1)CC#Cc1ccccc1
• InChI: InChI=1S/C17H17NO/c1-2-11-18(14-17-10-13-19-15-17)12-6-9-16-7-4-3-5-8-16/h2-5,7-8,10,13,15H,1,11-12,14H2
• InChIKey: HTEAWISUNCURBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amine
• IUPAC传统名: (furan-3-ylmethyl)(3-phenylprop-2-yn-1-yl)prop-2-en-1-ylamine
• 别名: N-(3-furylmethyl)-N-(3-phenylprop-2-yn-1-yl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.722525
• LogD (pH = 7.4): 3.8985603
• Log P: 3.984455
• 摩尔折射率: 76.5213 cm^3
• 极化性: 29.892223 Å^3
• 极化表面积: 16.38 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: 0
• Log P: 3.64
• LOG S: -3.14
• 极化表面积: 16.38 Å^2
• 可自由旋转的化学键: 7