[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 399868
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C16H21N5O/c1-11-9-17-16(18-11)10-21(2)7-6-15-19-13-5-4-12(22-3)8-14(13)20-15/h4-5,8-9H,6-7,10H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: JYJCNBONGMPUTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.740802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.960365
• LogD (pH = 7.4): 0.9353266
• Log P: 1.1639484
• 摩尔折射率: 85.4867 cm^3
• 极化性: 34.15067 Å^3
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.39
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 6