(1H-imidazol-2-ylmethyl)[(4-methoxy-2,3-dimethylphenyl)methyl]methylamine

• ChemBase编号: 335310
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c1(c(CN(Cc2ncc[nH]2)C)ccc(c1C)OC)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C15H21N3O/c1-11-12(2)14(19-4)6-5-13(11)9-18(3)10-15-16-7-8-17-15/h5-8H,9-10H2,1-4H3,(H,16,17)
• InChIKey: VCXTXEXVEJZRAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)[(4-methoxy-2,3-dimethylphenyl)methyl]methylamine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)[(4-methoxy-2,3-dimethylphenyl)methyl]methylamine
• 别名: (1H-imidazol-2-ylmethyl)(4-methoxy-2,3-dimethylbenzyl)methylamine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.176415
• LogD (pH = 7.4): 2.3403373
• Log P: 2.4629836
• 摩尔折射率: 78.0407 cm^3
• 极化性: 29.83528 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.25
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5