(1H-imidazol-2-ylmethyl)({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 443698
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: n1c([nH]cc1)CNCc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCc1ncc[nH]1
• InChI: InChI=1S/C15H19N3O/c1-12(2)11-19-14-5-3-4-13(8-14)9-16-10-15-17-6-7-18-15/h3-8,16H,1,9-11H2,2H3,(H,17,18)
• InChIKey: UUFCOTPYGSWSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: (1H-imidazol-2-ylmethyl){3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amine

理论计算性质

JChem

• Acid pKa: 12.623378
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.38758472
• LogD (pH = 7.4): 1.7843705
• Log P: 2.027704
• 摩尔折射率: 76.1083 cm^3
• 极化性: 29.753172 Å^3
• 极化表面积: 49.94 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: 2
• Log P: 1.59
• LOG S: -1.43
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 7