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

• ChemBase编号: 743704
• 分子式: C25H24F3N3O4
• 平均质量: 487.4709696
• 单一同位素质量: 487.17189092
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H24F3N3O4/c1-15-21(12-30-23(32)22-7-6-19(35-22)14-34-2)20-8-9-31(13-17(20)11-29-15)24(33)16-4-3-5-18(10-16)25(26,27)28/h3-7,10-11H,8-9,12-14H2,1-2H3,(H,30,32)
• InChIKey: BRWGOKFJHTUBQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-({3-methyl-7-[3-(trifluoromethyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-({3-methyl-7-[3-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-({3-methyl-7-[3-(trifluoromethyl)benzoyl]-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): 2.3111668
• LogD (pH = 7.4): 2.4792871
• Log P: 2.48196
• 摩尔折射率: 123.6835 cm^3
• 极化性: 45.079037 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: 2.68
• LOG S: -6.86
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5