N-(4-{[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]methyl}phenyl)acetamide

• ChemBase编号: 460668
• 分子式: C21H22N2O
• 平均质量: 318.41218
• 单一同位素质量: 318.17321333
• SMILES: C(#Cc1ccccc1)CN(Cc1ccc(NC(=O)C)cc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccc(cc1)NC(=O)C)CC#Cc1ccccc1
• InChI: InChI=1S/C21H22N2O/c1-3-15-23(16-7-10-19-8-5-4-6-9-19)17-20-11-13-21(14-12-20)22-18(2)24/h3-6,8-9,11-14H,1,15-17H2,2H3,(H,22,24)
• InChIKey: HNUMDBXPYHXLIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]methyl}phenyl)acetamide
• 别名: N-(4-{[allyl(3-phenylprop-2-yn-1-yl)amino]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355071
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.250236
• LogD (pH = 7.4): 3.812464
• Log P: 4.0819197
• 摩尔折射率: 98.8709 cm^3
• 极化性: 37.91921 Å^3
• 极化表面积: 32.34 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: 3.49
• LOG S: -4.5
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8