(1H-imidazol-2-ylmethyl)(methyl){[4-(5-methylfuran-2-yl)phenyl]methyl}amine

• ChemBase编号: 404851
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c1(oc(cc1)C)c1ccc(CN(Cc2ncc[nH]2)C)cc1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C17H19N3O/c1-13-3-8-16(21-13)15-6-4-14(5-7-15)11-20(2)12-17-18-9-10-19-17/h3-10H,11-12H2,1-2H3,(H,18,19)
• InChIKey: JHRRJSNEWXLTCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl){[4-(5-methylfuran-2-yl)phenyl]methyl}amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl){[4-(5-methylfuran-2-yl)phenyl]methyl}amine
• 别名: (1H-imidazol-2-ylmethyl)methyl[4-(5-methyl-2-furyl)benzyl]amine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3856167
• LogD (pH = 7.4): 2.416532
• Log P: 2.5008454
• 摩尔折射率: 84.1719 cm^3
• 极化性: 33.4027 Å^3
• 极化表面积: 45.06 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: 3.23
• LOG S: -3.0
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 5