methyl[(4-methyl-1H-imidazol-2-yl)methyl](2-phenoxypropyl)amine

• ChemBase编号: 438025
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1c([nH]cc1C)CN(CC(Oc1ccccc1)C)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)CC(Oc1ccccc1)C
• InChI: InChI=1S/C15H21N3O/c1-12-9-16-15(17-12)11-18(3)10-13(2)19-14-7-5-4-6-8-14/h4-9,13H,10-11H2,1-3H3,(H,16,17)
• InChIKey: JIEOCSXJJWKSTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-2-yl)methyl](2-phenoxypropyl)amine
• IUPAC传统名: methyl[(4-methyl-1H-imidazol-2-yl)methyl](2-phenoxypropyl)amine
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-phenoxy-1-propanamine

理论计算性质

JChem

• Acid pKa: 14.0108185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.423349
• LogD (pH = 7.4): 1.8599848
• Log P: 2.061334
• 摩尔折射率: 76.445 cm^3
• 极化性: 29.918291 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.22
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6