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

• ChemBase编号: 401910
• 分子式: C24H23F2N3O4
• 平均质量: 455.4539264
• 单一同位素质量: 455.16566267
• SMILES: N1(C(=O)c2cc(cc(c2)F)F)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C24H23F2N3O4/c1-14-21(11-28-23(30)22-4-3-19(33-22)13-32-2)20-5-6-29(12-16(20)10-27-14)24(31)15-7-17(25)9-18(26)8-15/h3-4,7-10H,5-6,11-13H2,1-2H3,(H,28,30)
• InChIKey: CBQNANDXKMFLIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,5-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[7-(3,5-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(3,5-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)-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): 1.7187222
• LogD (pH = 7.4): 1.8868425
• Log P: 1.8895155
• 摩尔折射率: 118.1426 cm^3
• 极化性: 43.394978 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: 2.06
• LOG S: -6.13
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5