(3-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}-2,4,6-trimethylphenyl)methanol

• ChemBase编号: 745879
• 分子式: C19H25NO2
• 平均质量: 299.4073
• 单一同位素质量: 299.18852905
• SMILES: c1(c(c(c(cc1C)C)CO)C)CN(Cc1occc1)CC=C
• Canonical SMILES: C=CCN(Cc1c(C)cc(c(c1C)CO)C)Cc1ccco1
• InChI: InChI=1S/C19H25NO2/c1-5-8-20(11-17-7-6-9-22-17)12-18-14(2)10-15(3)19(13-21)16(18)4/h5-7,9-10,21H,1,8,11-13H2,2-4H3
• InChIKey: PJPRITIBBVCTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}-2,4,6-trimethylphenyl)methanol
• IUPAC传统名: (3-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}-2,4,6-trimethylphenyl)methanol
• 别名: (3-{[allyl(2-furylmethyl)amino]methyl}-2,4,6-trimethylphenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.066439
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8297248
• LogD (pH = 7.4): 3.5803685
• Log P: 4.2035265
• 摩尔折射率: 92.7064 cm^3
• 极化性: 35.03805 Å^3
• 极化表面积: 36.61 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: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.79
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 7