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

• ChemBase编号: 746755
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1cn(cc1)CCCN(Cc1cocc1)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cocc1)CCCn1cncc1
• InChI: InChI=1S/C17H20N4O/c1-3-16(11-18-5-1)12-21(13-17-4-10-22-14-17)8-2-7-20-9-6-19-15-20/h1,3-6,9-11,14-15H,2,7-8,12-13H2
• InChIKey: GFTAVVUIEDFBNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4023584
• LogD (pH = 7.4): 0.8168289
• Log P: 1.5285754
• 摩尔折射率: 86.3757 cm^3
• 极化性: 32.9425 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