N3-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-N5-[3-(methylsulfanyl)propyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 509051
• 分子式: C22H28ClN3O4S
• 平均质量: 465.99342
• 单一同位素质量: 465.14890507
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)NCCCSC
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)NCCCSC
• InChI: InChI=1S/C22H28ClN3O4S/c1-30-11-10-26-14-18(21(28)24-8-4-12-31-2)20(27)19(15-26)22(29)25-9-7-16-5-3-6-17(23)13-16/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: RPKLJZIOIKSXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-N5-[3-(methylsulfanyl)propyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-N5-[3-(methylsulfanyl)propyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-N'-[3-(methylthio)propyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.512179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2431922
• LogD (pH = 7.4): 2.2431924
• Log P: 2.2431924
• 摩尔折射率: 125.5507 cm^3
• 极化性: 47.864662 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -7.18
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 10