6-[(2,5-dimethylphenyl)methyl]-1-methyl-3-phenyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 388208
• 分子式: C24H26N2O
• 平均质量: 358.47604
• 单一同位素质量: 358.20451346
• SMILES: c12c(n(c(=O)c(c1)c1ccccc1)C)CCN(C2)Cc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)CN1CCc2c(C1)cc(c(=O)n2C)c1ccccc1)C
• InChI: InChI=1S/C24H26N2O/c1-17-9-10-18(2)20(13-17)15-26-12-11-23-21(16-26)14-22(24(27)25(23)3)19-7-5-4-6-8-19/h4-10,13-14H,11-12,15-16H2,1-3H3
• InChIKey: YZMJAFXQMJRTGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4583676
• LogD (pH = 7.4): 3.232157
• Log P: 4.0649776
• 摩尔折射率: 113.8395 cm^3
• 极化性: 42.78184 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.85
• LOG S: -4.35
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 3