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

• ChemBase编号: 577764
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: c1(c(c(c(cc1C)C)CO)C)CN(C(c1occc1)C)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN(C(c1ccco1)C)C)C
• InChI: InChI=1S/C18H25NO2/c1-12-9-13(2)17(11-20)14(3)16(12)10-19(5)15(4)18-7-6-8-21-18/h6-9,15,20H,10-11H2,1-5H3
• InChIKey: FVWJLBHNHTURRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-2,4,6-trimethylphenyl]methanol
• IUPAC传统名: [3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-2,4,6-trimethylphenyl]methanol
• 别名: (3-{[[1-(2-furyl)ethyl](methyl)amino]methyl}-2,4,6-trimethylphenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.066448
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.98822176
• LogD (pH = 7.4): 2.7338474
• Log P: 3.888852
• 摩尔折射率: 87.9625 cm^3
• 极化性: 33.43041 Å^3
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.31
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 5