N-[(2-methoxy-3,5-dimethylphenyl)methyl]-1-(methoxymethyl)-N-methylcyclopropan-1-amine

• ChemBase编号: 651948
• 分子式: C16H25NO2
• 平均质量: 263.3752
• 单一同位素质量: 263.18852905
• SMILES: c1(c(c(cc(c1)C)C)OC)CN(C1(CC1)COC)C
• Canonical SMILES: COCC1(CC1)N(Cc1cc(C)cc(c1OC)C)C
• InChI: InChI=1S/C16H25NO2/c1-12-8-13(2)15(19-5)14(9-12)10-17(3)16(6-7-16)11-18-4/h8-9H,6-7,10-11H2,1-5H3
• InChIKey: CFDNALWIAUWHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-3,5-dimethylphenyl)methyl]-1-(methoxymethyl)-N-methylcyclopropan-1-amine
• IUPAC传统名: N-[(2-methoxy-3,5-dimethylphenyl)methyl]-1-(methoxymethyl)-N-methylcyclopropan-1-amine
• 别名: (2-methoxy-3,5-dimethylbenzyl)[1-(methoxymethyl)cyclopropyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.61691856
• LogD (pH = 7.4): 2.385335
• Log P: 3.1261718
• 摩尔折射率: 79.2906 cm^3
• 极化性: 30.75864 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.57
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6