{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 592472
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c([nH]c2c1ccc(c2)C)CN(Cc1n(ccn1)CCOC)C
• Canonical SMILES: COCCn1ccnc1CN(Cc1[nH]c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C17H23N5O/c1-13-4-5-14-15(10-13)20-16(19-14)11-21(2)12-17-18-6-7-22(17)8-9-23-3/h4-7,10H,8-9,11-12H2,1-3H3,(H,19,20)
• InChIKey: PIIAVLCZYPLSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: {[1-(2-methoxyethyl)imidazol-2-yl]methyl}(methyl)[(5-methyl-3H-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.693202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8706613
• LogD (pH = 7.4): 1.6204358
• Log P: 1.6433587
• 摩尔折射率: 90.714 cm^3
• 极化性: 36.00744 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