N-ethyl-2,2-dimethyl-N-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}oxan-4-amine

• ChemBase编号: 725275
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H25N3O2/c1-4-20(13-8-10-21-17(2,3)11-13)12-14-5-6-16(22-14)15-7-9-18-19-15/h5-7,9,13H,4,8,10-12H2,1-3H3,(H,18,19)
• InChIKey: YNFCWIDZPMEPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,2-dimethyl-N-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}oxan-4-amine
• IUPAC传统名: N-ethyl-2,2-dimethyl-N-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}oxan-4-amine
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}amine

理论计算性质

JChem

• Acid pKa: 13.207374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1520545
• LogD (pH = 7.4): 0.086419046
• Log P: 2.2472959
• 摩尔折射率: 87.6018 cm^3
• 极化性: 34.871155 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: 3.02
• LOG S: -2.98
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 5