methyl[(4-methyl-1H-imidazol-5-yl)methyl][3-(oxolan-2-yl)propyl]amine

• ChemBase编号: 551553
• 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(CCCC1OCCC1)C
• Canonical SMILES: CN(Cc1[nH]cnc1C)CCCC1CCCO1
• InChI: InChI=1S/C13H23N3O/c1-11-13(15-10-14-11)9-16(2)7-3-5-12-6-4-8-17-12/h10,12H,3-9H2,1-2H3,(H,14,15)
• InChIKey: CPUHTSBEVRAYHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0590882
• LogD (pH = 7.4): -0.2625433
• Log P: 0.8434553
• 摩尔折射率: 69.7892 cm^3
• 极化性: 26.967442 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: 0.9
• LOG S: -0.7
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6