(5-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}-2-methoxyphenyl)methanol

• ChemBase编号: 638295
• 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(c(cc1)OC)CO
• Canonical SMILES: OCc1cc(ccc1OC)CN(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C19H27NO3/c1-14(2)15(3)20(12-18-6-5-9-23-18)11-16-7-8-19(22-4)17(10-16)13-21/h5-10,14-15,21H,11-13H2,1-4H3
• InChIKey: OKGLRNGOQJKKBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}-2-methoxyphenyl)methanol
• IUPAC传统名: (5-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}-2-methoxyphenyl)methanol
• 别名: (5-{[(1,2-dimethylpropyl)(2-furylmethyl)amino]methyl}-2-methoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.675473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24454097
• LogD (pH = 7.4): 1.847236
• Log P: 3.4352195
• 摩尔折射率: 93.0463 cm^3
• 极化性: 36.17113 Å^3
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.55
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 8