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

• ChemBase编号: 736015
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(oc(cc1)CN(Cc1ncc[nH]1)C)C1OCCCC1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C15H21N3O2/c1-18(11-15-16-7-8-17-15)10-12-5-6-14(20-12)13-4-2-3-9-19-13/h5-8,13H,2-4,9-11H2,1H3,(H,16,17)
• InChIKey: DBBJQTQMYXGVPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• 别名: (1H-imidazol-2-ylmethyl)methyl{[5-(tetrahydro-2H-pyran-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): 0.45882192
• LogD (pH = 7.4): 1.3168825
• Log P: 1.3599699
• 摩尔折射率: 77.1428 cm^3
• 极化性: 29.816555 Å^3
• 极化表面积: 54.29 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: 1.12
• LOG S: -1.16
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 5