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

• ChemBase编号: 830721
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N(Cc1occc1)(C(C(C)C)C)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C19H27NO3/c1-15(2)16(3)20(14-19-8-5-10-22-19)13-17-6-4-7-18(12-17)23-11-9-21/h4-8,10,12,15-16,21H,9,11,13-14H2,1-3H3
• InChIKey: WOOWASBKCIMNAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32805458
• LogD (pH = 7.4): 1.9362077
• Log P: 3.5124674
• 摩尔折射率: 92.5227 cm^3
• 极化性: 36.17728 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