5-chloro-N-(3-methyl-4-pentanamidophenyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 486619
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c1(C(=O)Nc2cc(c(NC(=O)CCCC)cc2)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1C)NC(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C18H20ClN3O3/c1-3-4-5-16(23)22-15-7-6-13(8-11(15)2)21-17(24)12-9-14(19)18(25)20-10-12/h6-10H,3-5H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: BSCQOKFCKLATBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(3-methyl-4-pentanamidophenyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-(3-methyl-4-pentanamidophenyl)-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[3-methyl-4-(pentanoylamino)phenyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.740523
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8877861
• LogD (pH = 7.4): 2.8860562
• Log P: 2.8878083
• 摩尔折射率: 100.8462 cm^3
• 极化性: 36.620064 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.78
• LOG S: -3.36
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 6