N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclobutanamine

• ChemBase编号: 684762
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: c1(Oc2c(cccc2C)C)c(CNC2CCC2)cccn1
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNC1CCC1)C
• InChI: InChI=1S/C18H22N2O/c1-13-6-3-7-14(2)17(13)21-18-15(8-5-11-19-18)12-20-16-9-4-10-16/h3,5-8,11,16,20H,4,9-10,12H2,1-2H3
• InChIKey: MAMLKIAYRHCHDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclobutanamine
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclobutanamine
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}cyclobutanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3307757
• LogD (pH = 7.4): 2.8355925
• Log P: 4.345643
• 摩尔折射率: 85.598 cm^3
• 极化性: 33.319324 Å^3
• 极化表面积: 34.15 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: 1
• Log P: 4.02
• LOG S: -4.0
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5