(1H-imidazol-2-ylmethyl)(methyl){[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}amine

• ChemBase编号: 354826
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(nc2c(n1C)cccc2)c1oc(cc1)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1ccc(o1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H19N5O/c1-22(12-17-19-9-10-20-17)11-13-7-8-16(24-13)18-21-14-5-3-4-6-15(14)23(18)2/h3-10H,11-12H2,1-2H3,(H,19,20)
• InChIKey: LGYVVVASFRDSFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl){[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl){[5-(1-methyl-1,3-benzodiazol-2-yl)furan-2-yl]methyl}amine
• 别名: (1H-imidazol-2-ylmethyl)methyl{[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]methyl}amine

理论计算性质

JChem

• Acid pKa: 12.618443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0015773
• LogD (pH = 7.4): 2.043922
• Log P: 2.1087644
• 摩尔折射率: 102.6723 cm^3
• 极化性: 37.028492 Å^3
• 极化表面积: 62.88 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.38
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 5