1-ethyl-3-(3-fluoro-4-methylphenyl)-6-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 543332
• 分子式: C25H26FN5O2S
• 平均质量: 479.5696432
• 单一同位素质量: 479.17912432
• SMILES: c12c(n(c(=O)c(c1)c1cc(c(cc1)C)F)CC)CCN(C2)Cc1oc(Sc2n(cnn2)C)cc1
• Canonical SMILES: CCn1c2CCN(Cc2cc(c1=O)c1ccc(c(c1)F)C)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C25H26FN5O2S/c1-4-31-22-9-10-30(14-19-7-8-23(33-19)34-25-28-27-15-29(25)3)13-18(22)11-20(24(31)32)17-6-5-16(2)21(26)12-17/h5-8,11-12,15H,4,9-10,13-14H2,1-3H3
• InChIKey: ZTWVZEJSADMRTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(3-fluoro-4-methylphenyl)-6-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-ethyl-3-(3-fluoro-4-methylphenyl)-6-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-ethyl-3-(3-fluoro-4-methylphenyl)-6-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.974684
• LogD (pH = 7.4): 3.1358979
• Log P: 3.2183578
• 摩尔折射率: 135.6326 cm^3
• 极化性: 49.706215 Å^3
• 极化表面积: 67.4 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: 6
• 质子供体: 0
• Log P: 3.5
• LOG S: -5.63
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 5