3-(2,4-difluorophenyl)-6-(oxolane-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 703776
• 分子式: C25H23F2N3O3
• 平均质量: 451.4652264
• 单一同位素质量: 451.17074805
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1COCC1)C2)c1c(cc(cc1)F)F)Cc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)F)c1cc2CN(CCc2n(c1=O)Cc1ccccn1)C(=O)C1COCC1
• InChI: InChI=1S/C25H23F2N3O3/c26-18-4-5-20(22(27)12-18)21-11-17-13-29(24(31)16-7-10-33-15-16)9-6-23(17)30(25(21)32)14-19-3-1-2-8-28-19/h1-5,8,11-12,16H,6-7,9-10,13-15H2
• InChIKey: PRTADQNMWZSDKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.5463556
• Log P: 1.5465773
• 摩尔折射率: 119.7777 cm^3
• 极化性: 44.697247 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5293363

Provided by Chembridge

• Log P: 1.53
• LOG S: -4.01
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0