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

• ChemBase编号: 317694
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C)C
• InChI: InChI=1S/C24H25N3O3/c1-15-6-7-16(2)20(11-15)24(29)27-9-8-19-18(14-27)12-25-17(3)21(19)13-26-23(28)22-5-4-10-30-22/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,26,28)
• InChIKey: JHZRLTFIGDYPGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,5-dimethylbenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[7-(2,5-dimethylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}furan-2-carboxamide
• 别名: N-{[7-(2,5-dimethylbenzoyl)-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): 2.6643832
• LogD (pH = 7.4): 2.8325036
• Log P: 2.8351765
• 摩尔折射率: 116.3476 cm^3
• 极化性: 43.081333 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -6.0
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4