3-(2-fluorophenyl)-6-[3-(prop-2-en-1-yloxy)benzoyl]-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 834081
• 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)c1cc(OCC=C)ccc1)C2)c1c(F)cccc1)Cc1ccncc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1F
• InChI: InChI=1S/C30H26FN3O3/c1-2-16-37-24-7-5-6-22(17-24)29(35)33-15-12-28-23(20-33)18-26(25-8-3-4-9-27(25)31)30(36)34(28)19-21-10-13-32-14-11-21/h2-11,13-14,17-18H,1,12,15-16,19-20H2
• InChIKey: JOVMYEVFXYUYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-6-[3-(prop-2-en-1-yloxy)benzoyl]-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-fluorophenyl)-6-[3-(prop-2-en-1-yloxy)benzoyl]-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[3-(allyloxy)benzoyl]-3-(2-fluorophenyl)-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): 3.5083356
• LogD (pH = 7.4): 3.6161945
• Log P: 3.617812
• 摩尔折射率: 142.3842 cm^3
• 极化性: 52.96693 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -6.18
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7