N-({7-[4-(4-fluorophenyl)-4-oxobutanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-methylthiophene-2-carboxamide

• ChemBase编号: 732436
• 分子式: C26H26FN3O3S
• 平均质量: 479.5663432
• 单一同位素质量: 479.16789093
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)Cc2c(c(CNC(=O)c3c(ccs3)C)c(nc2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1sccc1C)C
• InChI: InChI=1S/C26H26FN3O3S/c1-16-10-12-34-25(16)26(33)29-14-22-17(2)28-13-19-15-30(11-9-21(19)22)24(32)8-7-23(31)18-3-5-20(27)6-4-18/h3-6,10,12-13H,7-9,11,14-15H2,1-2H3,(H,29,33)
• InChIKey: LVGQXBRKOGVPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[4-(4-fluorophenyl)-4-oxobutanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-({7-[4-(4-fluorophenyl)-4-oxobutanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-methylthiophene-2-carboxamide
• 别名: N-({7-[4-(4-fluorophenyl)-4-oxobutanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.527545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8712003
• LogD (pH = 7.4): 3.0393457
• Log P: 3.0420191
• 摩尔折射率: 130.0617 cm^3
• 极化性: 48.602295 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -6.44
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7