2-(2-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 370552
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N(Cc1c(OCCO)cccc1)(Cc1occc1)C(C(C)C)C
• Canonical SMILES: OCCOc1ccccc1CN(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C19H27NO3/c1-15(2)16(3)20(14-18-8-6-11-22-18)13-17-7-4-5-9-19(17)23-12-10-21/h4-9,11,15-16,21H,10,12-14H2,1-3H3
• InChIKey: VWXMUAOGVDTOGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}phenoxy)ethanol
• 别名: 2-(2-{[(1,2-dimethylpropyl)(2-furylmethyl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6296736
• LogD (pH = 7.4): 2.379343
• Log P: 3.5124674
• 摩尔折射率: 92.5227 cm^3
• 极化性: 36.177494 Å^3
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.69
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 9