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

• ChemBase编号: 328546
• 分子式: C23H22ClN3O3
• 平均质量: 423.89208
• 单一同位素质量: 423.13496926
• SMILES: N1(C(=O)Cc2c(Cl)cccc2)Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C23H22ClN3O3/c1-15-19(13-26-23(29)21-7-4-10-30-21)18-8-9-27(14-17(18)12-25-15)22(28)11-16-5-2-3-6-20(16)24/h2-7,10,12H,8-9,11,13-14H2,1H3,(H,26,29)
• InChIKey: HSUDWMWKVIEUQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.937312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2217267
• LogD (pH = 7.4): 2.3898704
• Log P: 2.3925438
• 摩尔折射率: 115.1214 cm^3
• 极化性: 43.49886 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: 3.9
• LOG S: -5.5
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5