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

• ChemBase编号: 495401
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(c(CNC(=O)C(C)(C)C)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C(C)(C)C
• InChI: InChI=1S/C18H22N2O3/c1-18(2,3)17(21)20-12-13-8-7-11-19-16(13)23-15-10-6-5-9-14(15)22-4/h5-11H,12H2,1-4H3,(H,20,21)
• InChIKey: XUZQWVNKCKCTLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.917153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4367416
• LogD (pH = 7.4): 3.4367976
• Log P: 3.4367983
• 摩尔折射率: 88.5382 cm^3
• 极化性: 34.53175 Å^3
• 极化表面积: 60.45 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: 1
• Log P: 2.36
• LOG S: -3.64
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5