(furan-3-ylmethyl)[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 342648
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1cn(cc1)CCCN(Cc1cocc1)Cc1ccncc1
• Canonical SMILES: n1ccc(cc1)CN(Cc1cocc1)CCCn1cncc1
• InChI: InChI=1S/C17H20N4O/c1(8-20-10-7-19-15-20)9-21(13-17-4-11-22-14-17)12-16-2-5-18-6-3-16/h2-7,10-11,14-15H,1,8-9,12-13H2
• InChIKey: MHAJPTXGCCYPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: (furan-3-ylmethyl)[3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• 别名: (3-furylmethyl)[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5034714
• LogD (pH = 7.4): 0.729266
• Log P: 1.5285754
• 摩尔折射率: 86.3757 cm^3
• 极化性: 32.942245 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -0.48
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 8