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

• ChemBase编号: 862811
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CNC)cccn1
• Canonical SMILES: CNCC(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C17H21N3O2/c1-12-6-4-7-13(2)16(12)22-17-14(8-5-9-19-17)10-20-15(21)11-18-3/h4-9,18H,10-11H2,1-3H3,(H,20,21)
• InChIKey: OTYIQHLAGCMENI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.993951
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.64079237
• LogD (pH = 7.4): 0.9159633
• Log P: 2.3302264
• 摩尔折射率: 86.5893 cm^3
• 极化性: 33.38797 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.38
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6