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

• ChemBase编号: 565115
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CN)cccn1
• Canonical SMILES: NCC(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C16H19N3O2/c1-11-5-3-6-12(2)15(11)21-16-13(7-4-8-18-16)10-19-14(20)9-17/h3-8H,9-10,17H2,1-2H3,(H,19,20)
• InChIKey: UWUXLGHKISFUGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}acetamide
• 别名: N~1~-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 14.929687
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5952118
• LogD (pH = 7.4): 1.0880584
• Log P: 1.8976461
• 摩尔折射率: 81.8147 cm^3
• 极化性: 31.545654 Å^3
• 极化表面积: 77.24 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: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.25
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5