[3-(1H-imidazol-1-yl)propyl]({[5-(oxan-2-yl)furan-2-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 334356
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(oc(cc1)CN(Cc1cnccc1)CCCn1cncc1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(o1)CN(Cc1cccnc1)CCCn1cncc1
• InChI: InChI=1S/C22H28N4O2/c1-2-14-27-21(6-1)22-8-7-20(28-22)17-26(16-19-5-3-9-23-15-19)12-4-11-25-13-10-24-18-25/h3,5,7-10,13,15,18,21H,1-2,4,6,11-12,14,16-17H2
• InChIKey: ZKMGXFDFHYUDPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)propyl]({[5-(oxan-2-yl)furan-2-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl]({[5-(oxan-2-yl)furan-2-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: 3-(1H-imidazol-1-yl)-N-(pyridin-3-ylmethyl)-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7003745
• LogD (pH = 7.4): 1.5040748
• Log P: 2.1544876
• 摩尔折射率: 109.51 cm^3
• 极化性: 42.109344 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -1.41
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 9