[(5-ethylpyridin-2-yl)methyl](furan-2-ylmethyl)(prop-2-en-1-yl)amine

• ChemBase编号: 320001
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: n1c(CN(Cc2occc2)CC=C)ccc(c1)CC
• Canonical SMILES: C=CCN(Cc1ccco1)Cc1ccc(cn1)CC
• InChI: InChI=1S/C16H20N2O/c1-3-9-18(13-16-6-5-10-19-16)12-15-8-7-14(4-2)11-17-15/h3,5-8,10-11H,1,4,9,12-13H2,2H3
• InChIKey: QZEKVBJEMWHDJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](furan-2-ylmethyl)(prop-2-en-1-yl)amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](furan-2-ylmethyl)prop-2-en-1-ylamine
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-(2-furylmethyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3501024
• LogD (pH = 7.4): 3.2155895
• Log P: 3.2524016
• 摩尔折射率: 77.73 cm^3
• 极化性: 29.997444 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: 3.23
• LOG S: -1.52
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7