[(4-methyl-1H-imidazol-5-yl)methyl](oxolan-2-ylmethyl)propylamine

• ChemBase编号: 330102
• 分子式: C13H23N3O
• 平均质量: 237.34122
• 单一同位素质量: 237.18411237
• SMILES: c1(c(nc[nH]1)C)CN(CC1OCCC1)CCC
• Canonical SMILES: CCCN(Cc1[nH]cnc1C)CC1CCCO1
• InChI: InChI=1S/C13H23N3O/c1-3-6-16(8-12-5-4-7-17-12)9-13-11(2)14-10-15-13/h10,12H,3-9H2,1-2H3,(H,14,15)
• InChIKey: SBXJJAHIWIQKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methyl-1H-imidazol-5-yl)methyl](oxolan-2-ylmethyl)propylamine
• IUPAC传统名: [(5-methyl-3H-imidazol-4-yl)methyl](oxolan-2-ylmethyl)propylamine
• 别名: N-[(4-methyl-1H-imidazol-5-yl)methyl]-N-(tetrahydrofuran-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 14.055644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.57613
• LogD (pH = 7.4): 0.24286555
• Log P: 1.1454632
• 摩尔折射率: 69.5518 cm^3
• 极化性: 26.96744 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -1.43
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6