(furan-2-ylmethyl)(3-methylbutan-2-yl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 566689
• 分子式: C16H22N2O
• 平均质量: 258.35868
• 单一同位素质量: 258.17321333
• SMILES: N(Cc1occc1)(C(C(C)C)C)Cc1cnccc1
• Canonical SMILES: CC(C(N(Cc1ccco1)Cc1cccnc1)C)C
• InChI: InChI=1S/C16H22N2O/c1-13(2)14(3)18(12-16-7-5-9-19-16)11-15-6-4-8-17-10-15/h4-10,13-14H,11-12H2,1-3H3
• InChIKey: KNKRSDHBHHZXPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)(3-methylbutan-2-yl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: (furan-2-ylmethyl)(3-methylbutan-2-yl)(pyridin-3-ylmethyl)amine
• 别名: (1,2-dimethylpropyl)(2-furylmethyl)(pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.18206519
• LogD (pH = 7.4): 1.911943
• Log P: 3.142568
• 摩尔折射率: 77.6103 cm^3
• 极化性: 30.312893 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -1.5
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6