6-[4-(4-hydroxyphenyl)butan-2-yl]-1-methyl-3-phenyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 690744
• 分子式: C25H28N2O2
• 平均质量: 388.50202
• 单一同位素质量: 388.21507815
• SMILES: c12c(n(c(=O)c(c1)c1ccccc1)C)CCN(C2)C(CCc1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)CCC(N1CCc2c(C1)cc(c(=O)n2C)c1ccccc1)C
• InChI: InChI=1S/C25H28N2O2/c1-18(8-9-19-10-12-22(28)13-11-19)27-15-14-24-21(17-27)16-23(25(29)26(24)2)20-6-4-3-5-7-20/h3-7,10-13,16,18,28H,8-9,14-15,17H2,1-2H3
• InChIKey: NJWAYUXXKCPGSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-hydroxyphenyl)butan-2-yl]-1-methyl-3-phenyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-[4-(4-hydroxyphenyl)butan-2-yl]-1-methyl-3-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[3-(4-hydroxyphenyl)-1-methylpropyl]-1-methyl-3-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.31248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84034044
• LogD (pH = 7.4): 2.5369346
• Log P: 3.6865728
• 摩尔折射率: 119.5128 cm^3
• 极化性: 45.27935 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.87
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5