N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methyloxan-4-amine

• ChemBase编号: 691442
• 分子式: C16H25NO2
• 平均质量: 263.3752
• 单一同位素质量: 263.18852905
• SMILES: c1(CN(C2CCOCC2)C)cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN(C1CCOCC1)C
• InChI: InChI=1S/C16H25NO2/c1-12-10-16(18-4)13(2)9-14(12)11-17(3)15-5-7-19-8-6-15/h9-10,15H,5-8,11H2,1-4H3
• InChIKey: DPOBJGHAZHDTLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methyloxan-4-amine
• IUPAC传统名: N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methyloxan-4-amine
• 别名: (4-methoxy-2,5-dimethylbenzyl)methyl(tetrahydro-2H-pyran-4-yl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.66558635
• LogD (pH = 7.4): 0.53066885
• Log P: 2.7450001
• 摩尔折射率: 79.6218 cm^3
• 极化性: 30.758926 Å^3
• 极化表面积: 21.7 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: 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: 4