3-(3-acetylphenyl)-1-methyl-6-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 555167
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: c12c(n(c(=O)c(c1)c1cc(C(=O)C)ccc1)C)CCN(C2)Cc1sc(nc1)N1CCOCC1
• Canonical SMILES: CC(=O)c1cccc(c1)c1cc2CN(CCc2n(c1=O)C)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C25H28N4O3S/c1-17(30)18-4-3-5-19(12-18)22-13-20-15-28(7-6-23(20)27(2)24(22)31)16-21-14-26-25(33-21)29-8-10-32-11-9-29/h3-5,12-14H,6-11,15-16H2,1-2H3
• InChIKey: WXLVFEWZNLUSAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-acetylphenyl)-1-methyl-6-{[2-(morpholin-4-yl)-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-methyl-6-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-acetylphenyl)-1-methyl-6-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

Provided by Chembridge

• Log P: 2.16
• LOG S: -3.21
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 132.1288 cm^3
• 极化性: 49.18064 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.9946575
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0733638
• LogD (pH = 7.4): 1.9254817
• Log P: 1.9608082