(2-methoxyethyl)[(4-methylphenyl)methyl](oxolan-3-ylmethyl)amine

• ChemBase编号: 353264
• 分子式: C16H25NO2
• 平均质量: 263.3752
• 单一同位素质量: 263.18852905
• SMILES: N(CC1COCC1)(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1ccc(cc1)C)CC1COCC1
• InChI: InChI=1S/C16H25NO2/c1-14-3-5-15(6-4-14)11-17(8-10-18-2)12-16-7-9-19-13-16/h3-6,16H,7-13H2,1-2H3
• InChIKey: RUHUEPNEEPASNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(4-methylphenyl)methyl](oxolan-3-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)[(4-methylphenyl)methyl](oxolan-3-ylmethyl)amine
• 别名: (2-methoxyethyl)(4-methylbenzyl)(tetrahydrofuran-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9490423
• LogD (pH = 7.4): 0.4308363
• Log P: 2.3998635
• 摩尔折射率: 79.2791 cm^3
• 极化性: 30.85378 Å^3
• 极化表面积: 21.7 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: 2.4
• LOG S: -2.17
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 7