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

• ChemBase编号: 400797
• 分子式: C26H26N2O3
• 平均质量: 414.49624
• 单一同位素质量: 414.1943427
• SMILES: c12c(n(c(=O)c(c1)c1cc(C(=O)C)ccc1)C)CCN(C2)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)CN1CCc2c(C1)cc(c(=O)n2C)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C26H26N2O3/c1-17(29)20-7-4-6-19(12-20)15-28-11-10-25-23(16-28)14-24(26(31)27(25)3)22-9-5-8-21(13-22)18(2)30/h4-9,12-14H,10-11,15-16H2,1-3H3
• InChIKey: BUFOOJISFFGQOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7253065
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6031146
• LogD (pH = 7.4): 2.1396928
• Log P: 2.1534302
• 摩尔折射率: 124.5627 cm^3
• 极化性: 46.67066 Å^3
• 极化表面积: 57.69 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: 2.85
• LOG S: -3.62
• 极化表面积: 59.38 Å^2
• 可自由旋转的化学键: 5