N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}cyclobutanamine

• ChemBase编号: 723255
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: c1(c(CNC2CCC2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNC1CCC1
• InChI: InChI=1S/C17H20N2O/c1-13-6-2-3-10-16(13)20-17-14(7-5-11-18-17)12-19-15-8-4-9-15/h2-3,5-7,10-11,15,19H,4,8-9,12H2,1H3
• InChIKey: VAXRABUDKAEXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}cyclobutanamine
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}cyclobutanamine
• 别名: N-{[2-(2-methylphenoxy)-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): 0.8173033
• LogD (pH = 7.4): 2.322052
• Log P: 3.8322215
• 摩尔折射率: 80.5568 cm^3
• 极化性: 31.551994 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: 3.52
• LOG S: -3.66
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5