6-(2,3-dihydro-1-benzofuran-2-carbonyl)-3-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 336551
• 分子式: C30H26FN3O3
• 平均质量: 495.5441432
• 单一同位素质量: 495.19581993
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1Oc3c(C1)cccc3)C2)c1cc(c(cc1)F)C)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2Cc1cccnc1)c1ccc(c(c1)C)F)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C30H26FN3O3/c1-19-13-21(8-9-25(19)31)24-14-23-18-33(30(36)28-15-22-6-2-3-7-27(22)37-28)12-10-26(23)34(29(24)35)17-20-5-4-11-32-16-20/h2-9,11,13-14,16,28H,10,12,15,17-18H2,1H3
• InChIKey: XUWOACINCASWES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.649352
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.400359
• LogD (pH = 7.4): 3.4712253
• Log P: 3.4722288
• 摩尔折射率: 140.146 cm^3
• 极化性: 52.6218 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -5.58
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4