N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 609618
• 分子式: C23H21FN4O2S
• 平均质量: 436.5018432
• 单一同位素质量: 436.13692515
• SMILES: N1(C(=O)/C(=C/c2ccccc2)/F)Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: F/C(=C\c1ccccc1)/C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C
• InChI: InChI=1S/C23H21FN4O2S/c1-15-19(11-27-22(29)21-12-25-14-31-21)18-7-8-28(13-17(18)10-26-15)23(30)20(24)9-16-5-3-2-4-6-16/h2-6,9-10,12,14H,7-8,11,13H2,1H3,(H,27,29)/b20-9-
• InChIKey: DIXXJKBLNZQRJQ-UKWGHVSLSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: N-({7-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.540188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8013899
• LogD (pH = 7.4): 1.9695108
• Log P: 1.9721864
• 摩尔折射率: 118.8154 cm^3
• 极化性: 43.938858 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: 3.25
• LOG S: -5.87
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5