[(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[4-(pyridin-2-ylmethoxy)phenyl]methyl}amine

• ChemBase编号: 370001
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(n(ccn1)CC)CN(Cc1ccc(OCc2ncccc2)cc1)C
• Canonical SMILES: CCn1ccnc1CN(Cc1ccc(cc1)OCc1ccccn1)C
• InChI: InChI=1S/C20H24N4O/c1-3-24-13-12-22-20(24)15-23(2)14-17-7-9-19(10-8-17)25-16-18-6-4-5-11-21-18/h4-13H,3,14-16H2,1-2H3
• InChIKey: SWKNTLAHTURCMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[4-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl){[4-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-[4-(pyridin-2-ylmethoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.40326
• LogD (pH = 7.4): 2.5130656
• Log P: 2.6048975
• 摩尔折射率: 99.5371 cm^3
• 极化性: 38.60545 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: 2.55
• LOG S: -1.52
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8