3-(2-chlorophenyl)-6-(2-methoxybenzoyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 325391
• 分子式: C28H24ClN3O3
• 平均质量: 485.96146
• 单一同位素质量: 485.15061932
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c(OC)cccc1)C2)c1c(Cl)cccc1)Cc1ccncc1
• Canonical SMILES: COc1ccccc1C(=O)N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1Cl
• InChI: InChI=1S/C28H24ClN3O3/c1-35-26-9-5-3-7-22(26)27(33)31-15-12-25-20(18-31)16-23(21-6-2-4-8-24(21)29)28(34)32(25)17-19-10-13-30-14-11-19/h2-11,13-14,16H,12,15,17-18H2,1H3
• InChIKey: NBCJFILWGUKHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-6-(2-methoxybenzoyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-chlorophenyl)-6-(2-methoxybenzoyl)-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-chlorophenyl)-6-(2-methoxybenzoyl)-1-(4-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2384286
• LogD (pH = 7.4): 3.3462875
• Log P: 3.347905
• 摩尔折射率: 137.8099 cm^3
• 极化性: 51.74776 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 3.93
• LOG S: -5.61
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4