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

• ChemBase编号: 667922
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1cn(cc1)CCCN(Cc1cnccc1)CC1COCC1
• Canonical SMILES: C1OCC(C1)CN(Cc1cccnc1)CCCn1cncc1
• InChI: InChI=1S/C17H24N4O/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/h1,3,5-6,9,11,15,17H,2,4,7-8,10,12-14H2
• InChIKey: RAQQRTOXBSHLAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)propyl](oxolan-3-ylmethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl](oxolan-3-ylmethyl)(pyridin-3-ylmethyl)amine
• 别名: 3-(1H-imidazol-1-yl)-N-(pyridin-3-ylmethyl)-N-(tetrahydrofuran-3-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2043407
• LogD (pH = 7.4): -1.3694364
• Log P: 0.68263173
• 摩尔折射率: 87.8434 cm^3
• 极化性: 33.817753 Å^3
• 极化表面积: 43.18 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: 0.58
• LOG S: 0.42
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8