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

• ChemBase编号: 341831
• 分子式: C22H24FN3OS
• 平均质量: 397.5088632
• 单一同位素质量: 397.16241162
• SMILES: c12c(n(c(=O)c(c1)c1cc(c(cc1)C)F)CC)CCN(C2)Cc1sc(nc1)C
• Canonical SMILES: CCn1c2CCN(Cc2cc(c1=O)c1ccc(c(c1)F)C)Cc1cnc(s1)C
• InChI: InChI=1S/C22H24FN3OS/c1-4-26-21-7-8-25(13-18-11-24-15(3)28-18)12-17(21)9-19(22(26)27)16-6-5-14(2)20(23)10-16/h5-6,9-11H,4,7-8,12-13H2,1-3H3
• InChIKey: CESUWZDKIILIOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(3-fluoro-4-methylphenyl)-6-[(2-methyl-1,3-thiazol-5-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-[(2-methyl-1,3-thiazol-5-yl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-ethyl-3-(3-fluoro-4-methylphenyl)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3959697
• LogD (pH = 7.4): 2.8010957
• Log P: 2.9653633
• 摩尔折射率: 113.1965 cm^3
• 极化性: 41.998386 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.34
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3