(1H-imidazol-4-ylmethyl)(2-methoxyethyl)[(4-methylphenyl)methyl]amine

• ChemBase编号: 463264
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1c(c[nH]c1)CN(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1c[nH]cn1)Cc1ccc(cc1)C
• InChI: InChI=1S/C15H21N3O/c1-13-3-5-14(6-4-13)10-18(7-8-19-2)11-15-9-16-12-17-15/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,16,17)
• InChIKey: DYYBEDSXXGSPDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-4-ylmethyl)(2-methoxyethyl)[(4-methylphenyl)methyl]amine
• IUPAC传统名: (1H-imidazol-4-ylmethyl)(2-methoxyethyl)[(4-methylphenyl)methyl]amine
• 别名: (1H-imidazol-4-ylmethyl)(2-methoxyethyl)(4-methylbenzyl)amine

理论计算性质

JChem

• Acid pKa: 12.908468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5424605
• LogD (pH = 7.4): 1.8636975
• Log P: 2.0685635
• 摩尔折射率: 77.7306 cm^3
• 极化性: 29.928974 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -1.9
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7