5-chloro-N-[2-hydroxy-3-(4-methylphenoxy)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 834000
• 分子式: C18H21ClN2O4
• 平均质量: 364.82334
• 单一同位素质量: 364.11898484
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCC(COc1ccc(cc1)C)O
• Canonical SMILES: OC(CNC(=O)c1c(=O)[nH]c(c(c1C)Cl)C)COc1ccc(cc1)C
• InChI: InChI=1S/C18H21ClN2O4/c1-10-4-6-14(7-5-10)25-9-13(22)8-20-17(23)15-11(2)16(19)12(3)21-18(15)24/h4-7,13,22H,8-9H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: ZPOWBZRCYQHSNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-hydroxy-3-(4-methylphenoxy)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[2-hydroxy-3-(4-methylphenoxy)propyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[2-hydroxy-3-(4-methylphenoxy)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 1.47
• LOG S: -3.12

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.672937
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5019789
• LogD (pH = 7.4): 1.4999586
• Log P: 1.5020049
• 摩尔折射率: 97.2117 cm^3
• 极化性: 36.7364 Å^3
• 极化表面积: 87.66 Å^2