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

• ChemBase编号: 554140
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(CNC(=O)CC(NC(=O)C)C)cccn1)Oc1c(C)cccc1
• Canonical SMILES: CC(NC(=O)C)CC(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H23N3O3/c1-13-7-4-5-9-17(13)25-19-16(8-6-10-20-19)12-21-18(24)11-14(2)22-15(3)23/h4-10,14H,11-12H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: NAWMQFICHGFRTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7286215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8565937
• LogD (pH = 7.4): 1.8566582
• Log P: 1.856659
• 摩尔折射率: 95.3355 cm^3
• 极化性: 36.8328 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.34
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7