methyl(oxan-2-ylmethyl)[(2-phenyl-1H-imidazol-4-yl)methyl]amine

• ChemBase编号: 496214
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1c([nH]cc1CN(CC1OCCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1c[nH]c(n1)c1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C17H23N3O/c1-20(13-16-9-5-6-10-21-16)12-15-11-18-17(19-15)14-7-3-2-4-8-14/h2-4,7-8,11,16H,5-6,9-10,12-13H2,1H3,(H,18,19)
• InChIKey: FRHHHRBATMFDKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(oxan-2-ylmethyl)[(2-phenyl-1H-imidazol-4-yl)methyl]amine
• IUPAC传统名: methyl(oxan-2-ylmethyl)[(2-phenyl-1H-imidazol-4-yl)methyl]amine
• 别名: N-methyl-1-(2-phenyl-1H-imidazol-4-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.195379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8629131
• LogD (pH = 7.4): 2.455586
• Log P: 2.7655723
• 摩尔折射率: 94.9906 cm^3
• 极化性: 33.649715 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: 3.01
• LOG S: -3.02
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5