{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 672348
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c([nH]c2c1cccc2C)CN(Cc1n(ccn1)CCOC)C
• Canonical SMILES: COCCn1ccnc1CN(Cc1nc2c([nH]1)c(C)ccc2)C
• InChI: InChI=1S/C17H23N5O/c1-13-5-4-6-14-17(13)20-15(19-14)11-21(2)12-16-18-7-8-22(16)9-10-23-3/h4-8H,9-12H2,1-3H3,(H,19,20)
• InChIKey: LSEGTAOAPUGZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: {[1-(2-methoxyethyl)imidazol-2-yl]methyl}(methyl)[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.864875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7184389
• LogD (pH = 7.4): 1.6161791
• Log P: 1.6433587
• 摩尔折射率: 90.714 cm^3
• 极化性: 36.008377 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: 2.2
• LOG S: -2.36
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7