diethyl({[2-ethyl-5-(1,2,3,6-tetrahydropyridine-1-carbonyl)furan-3-yl]methyl})amine

• ChemBase编号: 787045
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c1(oc(c(c1)CN(CC)CC)CC)C(=O)N1CC=CCC1
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CCC=CC1)CC
• InChI: InChI=1S/C17H26N2O2/c1-4-15-14(13-18(5-2)6-3)12-16(21-15)17(20)19-10-8-7-9-11-19/h7-8,12H,4-6,9-11,13H2,1-3H3
• InChIKey: MVTQRVFMXDXRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[2-ethyl-5-(1,2,3,6-tetrahydropyridine-1-carbonyl)furan-3-yl]methyl})amine
• IUPAC传统名: {[5-(3,6-dihydro-2H-pyridine-1-carbonyl)-2-ethylfuran-3-yl]methyl}diethylamine
• 别名: N-{[5-(3,6-dihydropyridin-1(2H)-ylcarbonyl)-2-ethyl-3-furyl]methyl}-N-ethylethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.28218943
• LogD (pH = 7.4): 1.4919431
• Log P: 2.3529332
• 摩尔折射率: 88.1389 cm^3
• 极化性: 32.60408 Å^3
• 极化表面积: 36.69 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: 2.56
• LOG S: -3.51
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6