3-({[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl](methyl)amino}methyl)benzonitrile

• ChemBase编号: 819227
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(Cc1cc(C#N)ccc1)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(Cc1cccc(c1)C#N)C
• InChI: InChI=1S/C19H20N4O/c1-23(13-15-5-3-4-14(10-15)12-20)9-8-19-21-17-7-6-16(24-2)11-18(17)22-19/h3-7,10-11H,8-9,13H2,1-2H3,(H,21,22)
• InChIKey: ACOVOUVYJOOMBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl](methyl)amino}methyl)benzonitrile
• IUPAC传统名: 3-({[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl](methyl)amino}methyl)benzonitrile
• 别名: 3-{[[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl](methyl)amino]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 12.764819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5104488
• LogD (pH = 7.4): 1.6497477
• Log P: 2.933978
• 摩尔折射率: 94.335 cm^3
• 极化性: 37.426872 Å^3
• 极化表面积: 64.94 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: 1
• Log P: 3.51
• LOG S: -3.79
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 6