[5-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)furan-2-yl]methanol

• ChemBase编号: 561387
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: c1(oc(cc1)CO)CN(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: OCc1ccc(o1)CN(CCOc1ccc(cc1C)C)C
• InChI: InChI=1S/C17H23NO3/c1-13-4-7-17(14(2)10-13)20-9-8-18(3)11-15-5-6-16(12-19)21-15/h4-7,10,19H,8-9,11-12H2,1-3H3
• InChIKey: XDYXDLSVRASUDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)furan-2-yl]methanol
• 别名: (5-{[[2-(2,4-dimethylphenoxy)ethyl](methyl)amino]methyl}-2-furyl)methanol

理论计算性质

JChem

• 极化性: 32.336872 Å^3
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.726017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36567438
• LogD (pH = 7.4): 2.125496
• Log P: 2.798433
• 摩尔折射率: 84.3196 cm^3

Provided by Chembridge

• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -2.99