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

• ChemBase编号: 338168
• 分子式: C28H24FN3O3
• 平均质量: 469.5068632
• 单一同位素质量: 469.18016986
• SMILES: N1(C(=O)c2ccc(c3ccc(cc3)F)cc2)Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cc1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C
• InChI: InChI=1S/C28H24FN3O3/c1-18-25(16-31-27(33)26-3-2-14-35-26)24-12-13-32(17-22(24)15-30-18)28(34)21-6-4-19(5-7-21)20-8-10-23(29)11-9-20/h2-11,14-15H,12-13,16-17H2,1H3,(H,31,33)
• InChIKey: YYSFIZQRIZAVAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[4-(4-fluorophenyl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({7-[4-(4-fluorophenyl)benzoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• 别名: N-({7-[(4'-fluoro-4-biphenylyl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.93731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4274678
• LogD (pH = 7.4): 3.595588
• Log P: 3.598261
• 摩尔折射率: 131.6178 cm^3
• 极化性: 50.137894 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -7.19
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5