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

• ChemBase编号: 504480
• 分子式: C26H25F2N3O3
• 平均质量: 465.4918064
• 单一同位素质量: 465.18639812
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)Cc2c(c(CNC(=O)C(c3ccccc3)OC)c(nc2)C)CC1
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C26H25F2N3O3/c1-16-21(14-30-25(32)24(34-2)17-6-4-3-5-7-17)20-10-11-31(15-19(20)13-29-16)26(33)18-8-9-22(27)23(28)12-18/h3-9,12-13,24H,10-11,14-15H2,1-2H3,(H,30,32)
• InChIKey: CYFRQZSNEFXKEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,4-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-methoxy-2-phenylacetamide
• IUPAC传统名: N-{[7-(3,4-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-methoxy-2-phenylacetamide
• 别名: N-{[7-(3,4-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.311898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7708135
• LogD (pH = 7.4): 2.9389508
• Log P: 2.9416244
• 摩尔折射率: 124.4479 cm^3
• 极化性: 46.63045 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.53
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5