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

• ChemBase编号: 865763
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N(Cc1c(OCC(=O)N)cccc1)(Cc1occc1)C(C(C)C)C
• Canonical SMILES: NC(=O)COc1ccccc1CN(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C19H26N2O3/c1-14(2)15(3)21(12-17-8-6-10-23-17)11-16-7-4-5-9-18(16)24-13-19(20)22/h4-10,14-15H,11-13H2,1-3H3,(H2,20,22)
• InChIKey: YVNIGOGMDAMAKJ-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)acetamide
• IUPAC传统名: 2-(2-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}phenoxy)acetamide
• 别名: 2-(2-{[(1,2-dimethylpropyl)(2-furylmethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.255058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0047668708
• LogD (pH = 7.4): 1.7458471
• Log P: 2.87361
• 摩尔折射率: 94.1372 cm^3
• 极化性: 36.763714 Å^3
• 极化表面积: 68.7 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: 3.1
• LOG S: -4.26
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 9