ethyl({[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl})[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 423167
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN(Cc1n(ccn1)C)CC
• Canonical SMILES: CCN(Cc1nccn1C)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C18H23N5O/c1-4-22(13-17-19-9-11-21(17)2)14-18-20-10-12-23(18)15-5-7-16(24-3)8-6-15/h5-12H,4,13-14H2,1-3H3
• InChIKey: AQIVEYZRUKRJBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl})[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: ethyl({[1-(4-methoxyphenyl)imidazol-2-yl]methyl})[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90975785
• LogD (pH = 7.4): 1.8235332
• Log P: 1.8529558
• 摩尔折射率: 104.879 cm^3
• 极化性: 36.991993 Å^3
• 极化表面积: 48.11 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: 0
• Log P: 2.99
• LOG S: -3.12
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7