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

• ChemBase编号: 316530
• 分子式: C23H21FN4O2S
• 平均质量: 436.5018432
• 单一同位素质量: 436.13692515
• SMILES: c1(C(=O)NCc2c3c(CN(C(=O)/C=C/c4c(F)cccc4)CC3)cnc2C)scnc1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C)/C=C/c1ccccc1F
• InChI: InChI=1S/C23H21FN4O2S/c1-15-19(11-27-23(30)21-12-25-14-31-21)18-8-9-28(13-17(18)10-26-15)22(29)7-6-16-4-2-3-5-20(16)24/h2-7,10,12,14H,8-9,11,13H2,1H3,(H,27,30)/b7-6+
• InChIKey: LFGMGVKMOLUBMP-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(2-fluorophenyl)prop-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-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: N-({7-[(2E)-3-(2-fluorophenyl)-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: 13.995766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0164785
• LogD (pH = 7.4): 2.1846058
• Log P: 2.1872787
• 摩尔折射率: 118.8289 cm^3
• 极化性: 43.906548 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: 2.64
• LOG S: -6.26
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5