1-ethyl-3-(3-fluoro-4-methylphenyl)-6-[3-(methylsulfanyl)propyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 426041
• 分子式: C21H27FN2OS
• 平均质量: 374.5152832
• 单一同位素质量: 374.18281271
• SMILES: c12c(n(c(=O)c(c1)c1cc(c(cc1)C)F)CC)CCN(C2)CCCSC
• Canonical SMILES: CSCCCN1CCc2c(C1)cc(c(=O)n2CC)c1ccc(c(c1)F)C
• InChI: InChI=1S/C21H27FN2OS/c1-4-24-20-8-10-23(9-5-11-26-3)14-17(20)12-18(21(24)25)16-7-6-15(2)19(22)13-16/h6-7,12-13H,4-5,8-11,14H2,1-3H3
• InChIKey: CHTAEMDKFJQFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(3-fluoro-4-methylphenyl)-6-[3-(methylsulfanyl)propyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-ethyl-3-(3-fluoro-4-methylphenyl)-6-[3-(methylsulfanyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-ethyl-3-(3-fluoro-4-methylphenyl)-6-[3-(methylthio)propyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7022636
• LogD (pH = 7.4): 2.476389
• Log P: 3.3348296
• 摩尔折射率: 110.988 cm^3
• 极化性: 41.445015 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.83
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4