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

• ChemBase编号: 404017
• 分子式: C25H24F3N3O4
• 平均质量: 487.4709696
• 单一同位素质量: 487.17189092
• SMILES: c1(CC(=O)N2Cc3c(c(CNC(=O)c4oc(cc4)COC)c(nc3)C)CC2)c(c(ccc1F)F)F
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C25H24F3N3O4/c1-14-19(11-30-25(33)22-6-3-16(35-22)13-34-2)17-7-8-31(12-15(17)10-29-14)23(32)9-18-20(26)4-5-21(27)24(18)28/h3-6,10H,7-9,11-13H2,1-2H3,(H,30,33)
• InChIKey: RWMACEOEROWITI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8415656
• LogD (pH = 7.4): 2.0097094
• Log P: 2.0123827
• 摩尔折射率: 122.4104 cm^3
• 极化性: 45.191055 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.25
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6