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

• ChemBase编号: 742033
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)C(C)(C)C)cccn1
• Canonical SMILES: O=C(C(C)(C)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H24N2O2/c1-13-8-6-9-14(2)16(13)23-17-15(10-7-11-20-17)12-21-18(22)19(3,4)5/h6-11H,12H2,1-5H3,(H,21,22)
• InChIKey: KXFFURSMFCHDEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.24976
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6212473
• LogD (pH = 7.4): 4.6213117
• Log P: 4.621312
• 摩尔折射率: 92.1574 cm^3
• 极化性: 35.54834 Å^3
• 极化表面积: 51.22 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: 3.06
• LOG S: -4.09
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5