N-({3-methyl-7-[2-(1,3-thiazol-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide

• ChemBase编号: 704543
• 分子式: C23H24N4O2S2
• 平均质量: 452.59226
• 单一同位素质量: 452.13406803
• SMILES: N1(C(=O)Cc2ncsc2)Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(CSc1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1cscn1
• InChI: InChI=1S/C23H24N4O2S2/c1-16-21(11-25-22(28)14-31-19-5-3-2-4-6-19)20-7-8-27(12-17(20)10-24-16)23(29)9-18-13-30-15-26-18/h2-6,10,13,15H,7-9,11-12,14H2,1H3,(H,25,28)
• InChIKey: MOPIFJAQZOMXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(1,3-thiazol-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-({3-methyl-7-[2-(1,3-thiazol-4-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• 别名: N-{[3-methyl-7-(1,3-thiazol-4-ylacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylthio)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -4.93
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.67

JChem

• 摩尔折射率: 124.497 cm^3
• 极化性: 47.622322 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.814725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.739143
• LogD (pH = 7.4): 1.907503
• Log P: 1.9101793