N-{[3-methyl-7-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide

• ChemBase编号: 383700
• 分子式: C27H27N3O4S
• 平均质量: 489.58598
• 单一同位素质量: 489.17222736
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C27H27N3O4S/c1-16-20(13-29-26(32)19-6-3-4-9-24(19)35-2)18-10-11-30(14-17(18)12-28-16)27(33)21-15-34-23-8-5-7-22(31)25(21)23/h3-4,6,9,12,15H,5,7-8,10-11,13-14H2,1-2H3,(H,29,32)
• InChIKey: ZLJDYWPHHZLCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[3-methyl-7-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-({3-methyl-7-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.275649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4177272
• LogD (pH = 7.4): 2.5858493
• Log P: 2.5885222
• 摩尔折射率: 137.4468 cm^3
• 极化性: 51.146675 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -6.27
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4