3-(3-acetylphenyl)-1-(3-methylbut-2-en-1-yl)-6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 418879
• 分子式: C28H30N4O2S
• 平均质量: 486.6284
• 单一同位素质量: 486.20894722
• SMILES: n1(c(=O)c(cc2c1CCN(Cc1n3c(nc1C)scc3)C2)c1cc(C(=O)C)ccc1)CC=C(C)C
• Canonical SMILES: CC(=CCn1c2CCN(Cc2cc(c1=O)c1cccc(c1)C(=O)C)Cc1c(C)nc2n1ccs2)C
• InChI: InChI=1S/C28H30N4O2S/c1-18(2)8-11-31-25-9-10-30(17-26-19(3)29-28-32(26)12-13-35-28)16-23(25)15-24(27(31)34)22-7-5-6-21(14-22)20(4)33/h5-8,12-15H,9-11,16-17H2,1-4H3
• InChIKey: OPKUDCVCRMZGOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.994616
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1576283
• LogD (pH = 7.4): 2.8087943
• Log P: 2.828405
• 摩尔折射率: 155.2015 cm^3
• 极化性: 53.46065 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.38
• LOG S: -5.67
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 6