[(1-ethyl-1H-imidazol-5-yl)methyl][2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]methylamine

• ChemBase编号: 500589
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(Cc1n(cnc1)CC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(Cc1cncn1CC)C
• InChI: InChI=1S/C17H23N5O/c1-4-22-12-18-10-13(22)11-21(2)8-7-17-19-15-6-5-14(23-3)9-16(15)20-17/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,19,20)
• InChIKey: HMJOBAOHLWSQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-5-yl)methyl][2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]methylamine
• IUPAC传统名: [(3-ethylimidazol-4-yl)methyl][2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]methylamine
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-(5-methoxy-1H-benzimidazol-2-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 12.764785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.121805
• LogD (pH = 7.4): 0.838342
• Log P: 1.4598969
• 摩尔折射率: 91.091 cm^3
• 极化性: 35.989017 Å^3
• 极化表面积: 58.97 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: 2.17
• LOG S: -2.33
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7