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

• ChemBase编号: 329591
• 分子式: C27H23FN4O2S
• 平均质量: 486.5605232
• 单一同位素质量: 486.15257522
• SMILES: N1(C(=O)c2cc(c3cc(F)ccc3)ccc2)Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C
• InChI: InChI=1S/C27H23FN4O2S/c1-17-24(13-31-26(33)25-14-29-16-35-25)23-8-9-32(15-21(23)12-30-17)27(34)20-6-2-4-18(10-20)19-5-3-7-22(28)11-19/h2-7,10-12,14,16H,8-9,13,15H2,1H3,(H,31,33)
• InChIKey: WLXSNQOIFNYLPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(3-fluorophenyl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({7-[3-(3-fluorophenyl)benzoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: N-({7-[(3'-fluoro-3-biphenylyl)carbonyl]-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: 12.540189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1584475
• LogD (pH = 7.4): 3.326571
• Log P: 3.3292465
• 摩尔折射率: 134.2194 cm^3
• 极化性: 51.069057 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: 3.87
• LOG S: -7.28
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5