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

• ChemBase编号: 544909
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(c(CNC(=O)CNC(=O)C)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccccc1C)CNC(=O)C
• InChI: InChI=1S/C17H19N3O3/c1-12-6-3-4-8-15(12)23-17-14(7-5-9-18-17)10-20-16(22)11-19-13(2)21/h3-9H,10-11H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: MKCHHGMZWJXBSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337004
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.203006
• LogD (pH = 7.4): 1.203066
• Log P: 1.2030712
• 摩尔折射率: 86.2173 cm^3
• 极化性: 33.15518 Å^3
• 极化表面积: 80.32 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: 1.34
• LOG S: -2.47
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6