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

• ChemBase编号: 427519
• 分子式: C27H32N4O2S
• 平均质量: 476.63358
• 单一同位素质量: 476.22459728
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1sc(nc1)N(C)C)c1cc(C(=O)C)ccc1)CC=C(C)C
• Canonical SMILES: CC(=CCn1c2CCN(Cc2cc(c1=O)c1cccc(c1)C(=O)C)Cc1cnc(s1)N(C)C)C
• InChI: InChI=1S/C27H32N4O2S/c1-18(2)9-12-31-25-10-11-30(17-23-15-28-27(34-23)29(4)5)16-22(25)14-24(26(31)33)21-8-6-7-20(13-21)19(3)32/h6-9,13-15H,10-12,16-17H2,1-5H3
• InChIKey: VGVNDMBDROWHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-acetylphenyl)-6-{[2-(dimethylamino)-1,3-thiazol-5-yl]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-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(3-methylbut-2-en-1-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-acetylphenyl)-6-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-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: 15.994616
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6428173
• LogD (pH = 7.4): 3.5042922
• Log P: 3.5405548
• 摩尔折射率: 142.1725 cm^3
• 极化性: 52.64512 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.49
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6