N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 394008
• 分子式: C19H23ClN2O4
• 平均质量: 378.84992
• 单一同位素质量: 378.13463491
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCC(COc1ccc(Cl)cc1)O
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCC(COc1ccc(cc1)Cl)O)C
• InChI: InChI=1S/C19H23ClN2O4/c1-4-22-13(3)9-12(2)17(19(22)25)18(24)21-10-15(23)11-26-16-7-5-14(20)6-8-16/h5-9,15,23H,4,10-11H2,1-3H3,(H,21,24)
• InChIKey: UYKDTWUEEDBKSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1-ethyl-4,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.906848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6645155
• LogD (pH = 7.4): 1.6645156
• Log P: 1.6645157
• 摩尔折射率: 101.9044 cm^3
• 极化性: 38.66944 Å^3
• 极化表面积: 78.87 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: 2.39
• LOG S: -4.0
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7