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

• ChemBase编号: 456268
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: c1(cscc1)CN(Cc1occc1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C18H20N2OS/c1-2-15-5-6-17(19-10-15)12-20(11-16-7-9-22-14-16)13-18-4-3-8-21-18/h3-10,14H,2,11-13H2,1H3
• InChIKey: LFURDGHAGALWBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](furan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](furan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(5-ethylpyridin-2-yl)-N-(2-furylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0828738
• LogD (pH = 7.4): 3.9852858
• Log P: 4.026067
• 摩尔折射率: 90.2857 cm^3
• 极化性: 34.7794 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: 3.77
• LOG S: -2.39
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7