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

• ChemBase编号: 384153
• 分子式: C26H26FN3O2S
• 平均质量: 463.5669432
• 单一同位素质量: 463.17297631
• SMILES: N1(C(=O)Cc2cc(F)ccc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C26H26FN3O2S/c1-17-23(15-29-26(32)22-8-3-4-9-24(22)33-2)21-10-11-30(16-19(21)14-28-17)25(31)13-18-6-5-7-20(27)12-18/h3-9,12,14H,10-11,13,15-16H2,1-2H3,(H,29,32)
• InChIKey: GCPFXQLPJZNXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(3-fluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-({7-[2-(3-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• 别名: N-({7-[(3-fluorophenyl)acetyl]-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: 14.35802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3283525
• LogD (pH = 7.4): 3.496498
• Log P: 3.4991715
• 摩尔折射率: 130.901 cm^3
• 极化性: 49.276115 Å^3
• 极化表面积: 62.3 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: 4.08
• LOG S: -6.73
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5