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

• ChemBase编号: 405640
• 分子式: C26H26FN3O3S
• 平均质量: 479.5663432
• 单一同位素质量: 479.16789093
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1SC)C
• InChI: InChI=1S/C26H26FN3O3S/c1-16-21(14-29-25(31)20-6-4-5-7-24(20)34-3)19-10-11-30(15-18(19)13-28-16)26(32)17-8-9-23(33-2)22(27)12-17/h4-9,12-13H,10-11,14-15H2,1-3H3,(H,29,31)
• InChIKey: LCLAWJLCFQYJFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-fluoro-4-methoxybenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[7-(3-fluoro-4-methoxybenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-{[7-(3-fluoro-4-methoxybenzoyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1905396
• LogD (pH = 7.4): 3.358662
• Log P: 3.3613348
• 摩尔折射率: 133.3128 cm^3
• 极化性: 49.755363 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -6.52
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4