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

• ChemBase编号: 406222
• 分子式: C25H22FN3O2
• 平均质量: 415.4594832
• 单一同位素质量: 415.16960518
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1occc1)c1c(F)cccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccccc1c1cc2CN(CCc2n(c1=O)Cc1ccncc1)Cc1ccco1
• InChI: InChI=1S/C25H22FN3O2/c26-23-6-2-1-5-21(23)22-14-19-16-28(17-20-4-3-13-31-20)12-9-24(19)29(25(22)30)15-18-7-10-27-11-8-18/h1-8,10-11,13-14H,9,12,15-17H2
• InChIKey: OARMWBKPEIPGHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-6-(furan-2-ylmethyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-fluorophenyl)-6-(furan-2-ylmethyl)-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-fluorophenyl)-6-(2-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): 1.0807489
• LogD (pH = 7.4): 2.5840704
• Log P: 2.7478843
• 摩尔折射率: 118.8201 cm^3
• 极化性: 44.40488 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: 3.51
• LOG S: -3.88
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5