(5-{[(butan-2-yl)(3-phenylprop-2-yn-1-yl)amino]methyl}furan-2-yl)methanol

• ChemBase编号: 315916
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: c1(oc(cc1)CO)CN(CC#Cc1ccccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccc(o1)CO)CC#Cc1ccccc1)C
• InChI: InChI=1S/C19H23NO2/c1-3-16(2)20(14-18-11-12-19(15-21)22-18)13-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-12,16,21H,3,13-15H2,1-2H3
• InChIKey: LWDWCGWFTZUOOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[(butan-2-yl)(3-phenylprop-2-yn-1-yl)amino]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[(3-phenylprop-2-yn-1-yl)(sec-butyl)amino]methyl}furan-2-yl)methanol
• 别名: (5-{[sec-butyl(3-phenylprop-2-yn-1-yl)amino]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.725991
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.307533
• LogD (pH = 7.4): 3.046665
• Log P: 3.621763
• 摩尔折射率: 87.6209 cm^3
• 极化性: 34.403503 Å^3
• 极化表面积: 36.61 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.09
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 8