N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide

• ChemBase编号: 690547
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(c(CNC(=O)CC2NC(=O)CC2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)CC1CCC(=O)N1
• InChI: InChI=1S/C19H21N3O4/c1-25-15-6-2-3-7-16(15)26-19-13(5-4-10-20-19)12-21-18(24)11-14-8-9-17(23)22-14/h2-7,10,14H,8-9,11-12H2,1H3,(H,21,24)(H,22,23)
• InChIKey: AHZIBFOXDLOUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-2-(5-oxo-2-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.440684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0557047
• LogD (pH = 7.4): 1.0557604
• Log P: 1.0557615
• 摩尔折射率: 94.9042 cm^3
• 极化性: 36.8793 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: 0.55
• LOG S: -2.43
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 6