dimethyl(2-{[(2-methylphenyl)methyl](oxolan-3-ylmethyl)amino}ethyl)amine

• ChemBase编号: 646346
• 分子式: C17H28N2O
• 平均质量: 276.41702
• 单一同位素质量: 276.22016353
• SMILES: c1(CN(CC2COCC2)CCN(C)C)c(C)cccc1
• Canonical SMILES: CN(CCN(Cc1ccccc1C)CC1COCC1)C
• InChI: InChI=1S/C17H28N2O/c1-15-6-4-5-7-17(15)13-19(10-9-18(2)3)12-16-8-11-20-14-16/h4-7,16H,8-14H2,1-3H3
• InChIKey: VIYNJCSSYKNPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[(2-methylphenyl)methyl](oxolan-3-ylmethyl)amino}ethyl)amine
• IUPAC传统名: dimethyl(2-{[(2-methylphenyl)methyl](oxolan-3-ylmethyl)amino}ethyl)amine
• 别名: N,N-dimethyl-N'-(2-methylbenzyl)-N'-(tetrahydrofuran-3-ylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.37685
• LogD (pH = 7.4): 0.08615607
• Log P: 2.4654834
• 摩尔折射率: 86.2547 cm^3
• 极化性: 33.555843 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.52
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7