N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-acetamido-3-hydroxypropanamide

• ChemBase编号: 682855
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)C(NC(=O)C)CO)cccn1
• Canonical SMILES: OCC(C(=O)NCc1cccnc1Oc1c(C)cccc1C)NC(=O)C
• InChI: InChI=1S/C19H23N3O4/c1-12-6-4-7-13(2)17(12)26-19-15(8-5-9-20-19)10-21-18(25)16(11-23)22-14(3)24/h4-9,16,23H,10-11H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: XZWZTUZKLWNOQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-acetamido-3-hydroxypropanamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-acetamido-3-hydroxypropanamide
• 别名: N~2~-acetyl-N~1~-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}serinamide

理论计算性质

JChem

• Acid pKa: 11.56857
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2382818
• LogD (pH = 7.4): 1.23832
• Log P: 1.2383469
• 摩尔折射率: 97.2961 cm^3
• 极化性: 37.39504 Å^3
• 极化表面积: 100.55 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: 3
• Log P: 0.94
• LOG S: -2.61
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 7