N-(4-chloro-2-fluorophenyl)-2-(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)acetamide

• ChemBase编号: 853702
• 分子式: C18H16ClFN4O
• 平均质量: 358.7972432
• 单一同位素质量: 358.09966705
• SMILES: c1(c2c(CN(CC(=O)Nc3c(cc(cc3)Cl)F)CC2)cnc1C)C#N
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)CC(=O)Nc1ccc(cc1F)Cl
• InChI: InChI=1S/C18H16ClFN4O/c1-11-15(7-21)14-4-5-24(9-12(14)8-22-11)10-18(25)23-17-3-2-13(19)6-16(17)20/h2-3,6,8H,4-5,9-10H2,1H3,(H,23,25)
• InChIKey: FTPJRTDEFDXPOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-fluorophenyl)-2-(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)acetamide
• IUPAC传统名: N-(4-chloro-2-fluorophenyl)-2-(5-cyano-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)acetamide
• 别名: N-(4-chloro-2-fluorophenyl)-2-(5-cyano-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.542239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2256227
• LogD (pH = 7.4): 2.3809376
• Log P: 2.3833568
• 摩尔折射率: 95.4496 cm^3
• 极化性: 35.320408 Å^3
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.38
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 3