(1H-imidazol-2-ylmethyl)(methyl){[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine

• ChemBase编号: 381502
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c([nH]cc1)CN(Cc1cc(OCc2ncccc2)ccc1)C
• Canonical SMILES: CN(Cc1[nH]ccn1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C18H20N4O/c1-22(13-18-20-9-10-21-18)12-15-5-4-7-17(11-15)23-14-16-6-2-3-8-19-16/h2-11H,12-14H2,1H3,(H,20,21)
• InChIKey: ADHFTQYSKBSTPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl){[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl){[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• 别名: (1H-imidazol-2-ylmethyl)methyl[3-(pyridin-2-ylmethoxy)benzyl]amine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91433936
• LogD (pH = 7.4): 1.9424497
• Log P: 2.0244133
• 摩尔折射率: 89.8918 cm^3
• 极化性: 34.999336 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -0.66
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7