3-(3-acetylphenyl)-1-methyl-6-(1,2,5-thiadiazole-3-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 463937
• 分子式: C20H18N4O3S
• 平均质量: 394.44692
• 单一同位素质量: 394.10996146
• SMILES: c12c(n(c(=O)c(c1)c1cc(C(=O)C)ccc1)C)CCN(C(=O)c1nsnc1)C2
• Canonical SMILES: CC(=O)c1cccc(c1)c1cc2CN(CCc2n(c1=O)C)C(=O)c1nsnc1
• InChI: InChI=1S/C20H18N4O3S/c1-12(25)13-4-3-5-14(8-13)16-9-15-11-24(20(27)17-10-21-28-22-17)7-6-18(15)23(2)19(16)26/h3-5,8-10H,6-7,11H2,1-2H3
• InChIKey: FPFCCJXYJLWQPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-acetylphenyl)-1-methyl-6-(1,2,5-thiadiazole-3-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-acetylphenyl)-1-methyl-6-(1,2,5-thiadiazole-3-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-acetylphenyl)-1-methyl-6-(1,2,5-thiadiazol-3-ylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.994657
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7206802
• LogD (pH = 7.4): 0.72068024
• Log P: 0.72068024
• 摩尔折射率: 108.8932 cm^3
• 极化性: 39.411747 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.27
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 3