2-hydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}butanamide

• ChemBase编号: 492565
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(c(CNC(=O)C(O)CC)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: CCC(C(=O)NCc1cccnc1Oc1ccccc1OC)O
• InChI: InChI=1S/C17H20N2O4/c1-3-13(20)16(21)19-11-12-7-6-10-18-17(12)23-15-9-5-4-8-14(15)22-2/h4-10,13,20H,3,11H2,1-2H3,(H,19,21)
• InChIKey: PHGGVDDYJJYVAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.9112986
• Log P: 1.9113004
• 摩尔折射率: 85.5559 cm^3
• 极化性: 33.323837 Å^3
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.951681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9112438

Provided by Chembridge

• Log P: 0.31
• LOG S: -3.08
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2