5-(methoxymethyl)-N-{[3-methyl-7-(2,4,5-trifluorobenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}furan-2-carboxamide

• ChemBase编号: 359147
• 分子式: C24H22F3N3O4
• 平均质量: 473.4443896
• 单一同位素质量: 473.15624086
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4oc(cc4)COC)c(nc3)C)CC2)c(cc(c(c1)F)F)F
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C24H22F3N3O4/c1-13-18(10-29-23(31)22-4-3-15(34-22)12-33-2)16-5-6-30(11-14(16)9-28-13)24(32)17-7-20(26)21(27)8-19(17)25/h3-4,7-9H,5-6,10-12H2,1-2H3,(H,29,31)
• InChIKey: BSCMMTJECYKNJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-{[3-methyl-7-(2,4,5-trifluorobenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-{[3-methyl-7-(2,4,5-trifluorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-{[3-methyl-7-(2,4,5-trifluorobenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.785323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8614242
• LogD (pH = 7.4): 2.0295444
• Log P: 2.0322175
• 摩尔折射率: 118.359 cm^3
• 极化性: 43.174454 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -6.49
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5