N-ethyl-N-{[1-(1H-imidazol-4-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}furan-2-carboxamide

• ChemBase编号: 648606
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(N(CC1=CCN(Cc2nc[nH]c2)CC1)CC)c1occc1
• Canonical SMILES: CCN(C(=O)c1ccco1)CC1=CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H22N4O2/c1-2-21(17(22)16-4-3-9-23-16)11-14-5-7-20(8-6-14)12-15-10-18-13-19-15/h3-5,9-10,13H,2,6-8,11-12H2,1H3,(H,18,19)
• InChIKey: XVGMQATYMKEMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[1-(1H-imidazol-4-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-ethyl-N-{[1-(1H-imidazol-4-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl}furan-2-carboxamide
• 别名: N-ethyl-N-{[1-(1H-imidazol-4-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 12.908489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6931859
• LogD (pH = 7.4): 0.5366762
• Log P: 0.69145644
• 摩尔折射率: 90.0026 cm^3
• 极化性: 33.57677 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.08
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 6