{[2-methoxy-5-(6-methyl-1H-1,3-benzodiazol-2-yl)phenyl]methyl}dimethylamine

• ChemBase编号: 458010
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1(nc2c([nH]1)cc(cc2)C)c1cc(c(cc1)OC)CN(C)C
• Canonical SMILES: COc1ccc(cc1CN(C)C)c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C18H21N3O/c1-12-5-7-15-16(9-12)20-18(19-15)13-6-8-17(22-4)14(10-13)11-21(2)3/h5-10H,11H2,1-4H3,(H,19,20)
• InChIKey: JBYSMEZMHMSDOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methoxy-5-(6-methyl-1H-1,3-benzodiazol-2-yl)phenyl]methyl}dimethylamine
• IUPAC传统名: {[2-methoxy-5-(5-methyl-3H-1,3-benzodiazol-2-yl)phenyl]methyl}dimethylamine
• 别名: 1-[2-methoxy-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-N,N-dimethylmethanamine

理论计算性质

Provided by Chembridge

• LOG S: -3.78
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 4.02

JChem

• 摩尔折射率: 100.1172 cm^3
• 极化性: 36.32678 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.770073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8279881
• LogD (pH = 7.4): 2.7957857
• Log P: 3.5814211