2-chloro-4-{[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]methyl}phenol

• ChemBase编号: 826064
• 分子式: C19H18ClNO
• 平均质量: 311.80532
• 单一同位素质量: 311.10769188
• SMILES: C(#Cc1ccccc1)CN(Cc1cc(c(cc1)O)Cl)CC=C
• Canonical SMILES: C=CCN(Cc1ccc(c(c1)Cl)O)CC#Cc1ccccc1
• InChI: InChI=1S/C19H18ClNO/c1-2-12-21(13-6-9-16-7-4-3-5-8-16)15-17-10-11-19(22)18(20)14-17/h2-5,7-8,10-11,14,22H,1,12-13,15H2
• InChIKey: VBZDCKKBOYHMRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9949584
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.528892
• LogD (pH = 7.4): 4.8510523
• Log P: 4.7557693
• 摩尔折射率: 90.7936 cm^3
• 极化性: 35.49162 Å^3
• 极化表面积: 23.47 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: 1
• Log P: 4.48
• LOG S: -3.71
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7