[(5-ethylpyridin-2-yl)methyl](furan-2-ylmethyl)(3-methylbutan-2-yl)amine

• ChemBase编号: 481002
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N(Cc1occc1)(C(C(C)C)C)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C18H26N2O/c1-5-16-8-9-17(19-11-16)12-20(15(4)14(2)3)13-18-7-6-10-21-18/h6-11,14-15H,5,12-13H2,1-4H3
• InChIKey: FVERRLXRYDMWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](furan-2-ylmethyl)(3-methylbutan-2-yl)amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](furan-2-ylmethyl)(3-methylbutan-2-yl)amine
• 别名: (1,2-dimethylpropyl)[(5-ethylpyridin-2-yl)methyl](2-furylmethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8800539
• LogD (pH = 7.4): 3.615392
• Log P: 4.18203
• 摩尔折射率: 86.7303 cm^3
• 极化性: 33.9249 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -2.58
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7