3-(3-acetylphenyl)-6-[(2-hydroxy-6-methoxyphenyl)methyl]-1-(3-methylbut-2-en-1-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 486592
• 分子式: C29H32N2O4
• 平均质量: 472.57538
• 单一同位素质量: 472.23620751
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1c(O)cccc1OC)c1cc(C(=O)C)ccc1)CC=C(C)C
• Canonical SMILES: COc1cccc(c1CN1CCc2c(C1)cc(c(=O)n2CC=C(C)C)c1cccc(c1)C(=O)C)O
• InChI: InChI=1S/C29H32N2O4/c1-19(2)11-14-31-26-12-13-30(18-25-27(33)9-6-10-28(25)35-4)17-23(26)16-24(29(31)34)22-8-5-7-21(15-22)20(3)32/h5-11,15-16,33H,12-14,17-18H2,1-4H3
• InChIKey: ZEQRTMQBKNHKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-acetylphenyl)-6-[(2-hydroxy-6-methoxyphenyl)methyl]-1-(3-methylbut-2-en-1-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-acetylphenyl)-6-[(2-hydroxy-6-methoxyphenyl)methyl]-1-(3-methylbut-2-en-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-acetylphenyl)-6-(2-hydroxy-6-methoxybenzyl)-1-(3-methyl-2-buten-1-yl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.718977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9391975
• LogD (pH = 7.4): 3.3059886
• Log P: 3.3609214
• 摩尔折射率: 141.7222 cm^3
• 极化性: 53.181747 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.27
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 6