2-acetamido-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 521694
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(c(CNC(=O)CNC(=O)C)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)CNC(=O)C
• InChI: InChI=1S/C17H19N3O4/c1-12(21)19-11-16(22)20-10-13-6-5-9-18-17(13)24-15-8-4-3-7-14(15)23-2/h3-9H,10-11H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: MFYNHAYZOSMGOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-acetamido-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}acetamide
• 别名: N~2~-acetyl-N~1~-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.148382
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.53192186
• LogD (pH = 7.4): 0.53197104
• Log P: 0.5319786
• 摩尔折射率: 87.6393 cm^3
• 极化性: 33.928383 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.24
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 6