[(4-methoxy-2-methylphenyl)methyl](methyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 497837
• 分子式: C16H25NO2
• 平均质量: 263.3752
• 单一同位素质量: 263.18852905
• SMILES: c1(c(cc(cc1)OC)C)CN(CC1OCCCC1)C
• Canonical SMILES: COc1ccc(c(c1)C)CN(CC1CCCCO1)C
• InChI: InChI=1S/C16H25NO2/c1-13-10-15(18-3)8-7-14(13)11-17(2)12-16-6-4-5-9-19-16/h7-8,10,16H,4-6,9,11-12H2,1-3H3
• InChIKey: JRURNLCFNZWASH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-2-methylphenyl)methyl](methyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: [(4-methoxy-2-methylphenyl)methyl](methyl)(oxan-2-ylmethyl)amine
• 别名: (4-methoxy-2-methylbenzyl)methyl(tetrahydro-2H-pyran-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16628094
• LogD (pH = 7.4): 1.893246
• Log P: 3.1335504
• 摩尔折射率: 78.9608 cm^3
• 极化性: 30.836946 Å^3
• 极化表面积: 21.7 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: 2.98
• LOG S: -2.66
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5