[(2,2-dimethyloxan-4-yl)methyl](methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 771489
• 分子式: C15H27N3O
• 平均质量: 265.39438
• 单一同位素质量: 265.2154125
• SMILES: n1(c(ncc1)C)CCN(CC1CC(OCC1)(C)C)C
• Canonical SMILES: CN(CC1CCOC(C1)(C)C)CCn1ccnc1C
• InChI: InChI=1S/C15H27N3O/c1-13-16-6-7-18(13)9-8-17(4)12-14-5-10-19-15(2,3)11-14/h6-7,14H,5,8-12H2,1-4H3
• InChIKey: BTJSBYPUFMMFSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.957063
• LogD (pH = 7.4): -1.1187207
• Log P: 1.3390996
• 摩尔折射率: 78.7198 cm^3
• 极化性: 30.572456 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.4
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5