2-fluoro-N-({3-methyl-7-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)benzamide

• ChemBase编号: 754706
• 分子式: C25H21FN4O2S2
• 平均质量: 492.5882432
• 单一同位素质量: 492.10899615
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C
• InChI: InChI=1S/C25H21FN4O2S2/c1-15-19(12-28-23(31)18-5-2-3-6-20(18)26)17-8-9-30(13-16(17)11-27-15)25(32)21-14-34-24(29-21)22-7-4-10-33-22/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,28,31)
• InChIKey: FQMQXVMBCVTZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-({3-methyl-7-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)benzamide
• IUPAC传统名: 2-fluoro-N-({3-methyl-7-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)benzamide
• 别名: 2-fluoro-N-[(3-methyl-7-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.173992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5665572
• LogD (pH = 7.4): 3.7346768
• Log P: 3.7373505
• 摩尔折射率: 140.9186 cm^3
• 极化性: 49.13437 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: 3.36
• LOG S: -7.13
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5