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

• ChemBase编号: 364827
• 分子式: C22H20ClFN4O2S
• 平均质量: 458.9362032
• 单一同位素质量: 458.0979528
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C
• InChI: InChI=1S/C22H20ClFN4O2S/c1-13-18(9-27-22(30)20-10-25-12-31-20)17-4-5-28(11-15(17)8-26-13)21(29)6-14-2-3-16(24)7-19(14)23/h2-3,7-8,10,12H,4-6,9,11H2,1H3,(H,27,30)
• InChIKey: NADWXMMJBVKRFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: N-({7-[(2-chloro-4-fluorophenyl)acetyl]-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: 12.54019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0954082
• LogD (pH = 7.4): 2.263555
• Log P: 2.2662313
• 摩尔折射率: 117.9394 cm^3
• 极化性: 44.17739 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: 3.97
• LOG S: -5.94
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5