(2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(1,3-thiazole-5-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}prop-2-enamide

• ChemBase编号: 324908
• 分子式: C23H21FN4O2S
• 平均质量: 436.5018432
• 单一同位素质量: 436.13692515
• SMILES: N1(C(=O)c2scnc2)Cc2c(c(CNC(=O)/C=C/c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1ccccc1F)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cncs1
• InChI: InChI=1S/C23H21FN4O2S/c1-15-19(11-27-22(29)7-6-16-4-2-3-5-20(16)24)18-8-9-28(13-17(18)10-26-15)23(30)21-12-25-14-31-21/h2-7,10,12,14H,8-9,11,13H2,1H3,(H,27,29)/b7-6+
• InChIKey: LBOTUSOFJUKQSR-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(1,3-thiazole-5-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}prop-2-enamide
• IUPAC传统名: (2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(1,3-thiazole-5-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}prop-2-enamide
• 别名: (2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(1,3-thiazol-5-ylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}acrylamide

理论计算性质

JChem

• Acid pKa: 14.203564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0164793
• LogD (pH = 7.4): 2.1846058
• Log P: 2.1872787
• 摩尔折射率: 118.8289 cm^3
• 极化性: 43.90655 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -6.13
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5