(furan-2-ylmethyl)[(6-methoxypyridin-3-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 703062
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: n1c(ccc(CN(Cc2occc2)CC=C)c1)OC
• Canonical SMILES: C=CCN(Cc1ccco1)Cc1ccc(nc1)OC
• InChI: InChI=1S/C15H18N2O2/c1-3-8-17(12-14-5-4-9-19-14)11-13-6-7-15(18-2)16-10-13/h3-7,9-10H,1,8,11-12H2,2H3
• InChIKey: IBOJCJMTZXKGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)[(6-methoxypyridin-3-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: (furan-2-ylmethyl)[(6-methoxypyridin-3-yl)methyl]prop-2-en-1-ylamine
• 别名: N-(2-furylmethyl)-N-[(6-methoxypyridin-3-yl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0771445
• LogD (pH = 7.4): 2.4844303
• Log P: 2.649726
• 摩尔折射率: 75.3867 cm^3
• 极化性: 28.895353 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.65
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7