N-{[7-(2-chloro-4-fluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide

• ChemBase编号: 374399
• 分子式: C25H23ClFN3O2S
• 平均质量: 483.9854232
• 单一同位素质量: 483.11835389
• SMILES: C(=O)(c1c(cc(cc1)F)Cl)N1Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C25H23ClFN3O2S/c1-15-21(13-29-24(31)20-5-3-4-6-23(20)33-2)18-9-10-30(14-16(18)12-28-15)25(32)19-8-7-17(27)11-22(19)26/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,29,31)
• InChIKey: GHUZCBPHRZMEJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-chloro-4-fluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[7-(2-chloro-4-fluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-{[7-(2-chloro-4-fluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.358018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9522557
• LogD (pH = 7.4): 4.120378
• Log P: 4.1230507
• 摩尔折射率: 131.6544 cm^3
• 极化性: 49.13888 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -7.39
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4