2-hydroxy-N-(4-methoxy-3-pentanamidophenyl)pyridine-3-carboxamide

• ChemBase编号: 455875
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: C(=O)(c1c(nccc1)O)Nc1cc(NC(=O)CCCC)c(cc1)OC
• Canonical SMILES: CCCCC(=O)Nc1cc(ccc1OC)NC(=O)c1cccnc1O
• InChI: InChI=1S/C18H21N3O4/c1-3-4-7-16(22)21-14-11-12(8-9-15(14)25-2)20-18(24)13-6-5-10-19-17(13)23/h5-6,8-11H,3-4,7H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: AQFCQMRXCVETCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-(4-methoxy-3-pentanamidophenyl)pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-(4-methoxy-3-pentanamidophenyl)pyridine-3-carboxamide
• 别名: 2-hydroxy-N-[4-methoxy-3-(pentanoylamino)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 9.76865
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.8080244
• LogD (pH = 7.4): 2.8062356
• Log P: 2.8080628
• 摩尔折射率: 96.8841 cm^3
• 极化性: 35.597507 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: 3.22
• LOG S: -4.46
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 7