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

• ChemBase编号: 418587
• 分子式: C25H22ClN3O2
• 平均质量: 431.91408
• 单一同位素质量: 431.14005464
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1cocc1)c1c(Cl)cccc1)Cc1ccncc1
• Canonical SMILES: Clc1ccccc1c1cc2CN(CCc2n(c1=O)Cc1ccncc1)Cc1ccoc1
• InChI: InChI=1S/C25H22ClN3O2/c26-23-4-2-1-3-21(23)22-13-20-16-28(14-19-8-12-31-17-19)11-7-24(20)29(25(22)30)15-18-5-9-27-10-6-18/h1-6,8-10,12-13,17H,7,11,14-16H2
• InChIKey: KWMROVHVLGKKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-6-(furan-3-ylmethyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-chlorophenyl)-6-(furan-3-ylmethyl)-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-chlorophenyl)-6-(3-furylmethyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6160141
• LogD (pH = 7.4): 3.1234202
• Log P: 3.289226
• 摩尔折射率: 123.531 cm^3
• 极化性: 46.622295 Å^3
• 极化表面积: 49.58 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: 3.83
• LOG S: -3.72
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5