N-ethyl-2,2-dimethyl-N-[(2-methyl-1H-imidazol-4-yl)methyl]oxan-4-amine

• ChemBase编号: 631379
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: n1c(c[nH]c1C)CN(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C14H25N3O/c1-5-17(10-12-9-15-11(2)16-12)13-6-7-18-14(3,4)8-13/h9,13H,5-8,10H2,1-4H3,(H,15,16)
• InChIKey: YHGPMRNNMJTMAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,2-dimethyl-N-[(2-methyl-1H-imidazol-4-yl)methyl]oxan-4-amine
• IUPAC传统名: N-ethyl-2,2-dimethyl-N-[(2-methyl-1H-imidazol-4-yl)methyl]oxan-4-amine
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl[(2-methyl-1H-imidazol-4-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 13.44248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8287001
• LogD (pH = 7.4): -0.20500153
• Log P: 1.015855
• 摩尔折射率: 73.7551 cm^3
• 极化性: 28.808226 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -0.98
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4