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

• ChemBase编号: 662392
• 分子式: C25H25F2N3OS
• 平均质量: 453.5473064
• 单一同位素质量: 453.16863988
• SMILES: c1(c2c(CN(Cc3c(ccc(c3)F)F)CC2)cnc1C)CNC(=O)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)Cc1cc(F)ccc1F
• InChI: InChI=1S/C25H25F2N3OS/c1-16-22(13-29-25(31)21-5-3-4-6-24(21)32-2)20-9-10-30(15-18(20)12-28-16)14-17-11-19(26)7-8-23(17)27/h3-8,11-12H,9-10,13-15H2,1-2H3,(H,29,31)
• InChIKey: CRFVJBSTXJWFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2,5-difluorophenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-({7-[(2,5-difluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• 别名: N-{[7-(2,5-difluorobenzyl)-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: 14.373383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.293636
• LogD (pH = 7.4): 3.9725995
• Log P: 4.3051124
• 摩尔折射率: 126.7369 cm^3
• 极化性: 47.335056 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.97
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5