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

• ChemBase编号: 410100
• 分子式: C27H27F2N3O3
• 平均质量: 479.5183864
• 单一同位素质量: 479.20204818
• SMILES: N1(C(=O)Cc2cc(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)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C27H27F2N3O3/c1-17-22(15-31-27(34)26(35-2)19-6-4-3-5-7-19)21-10-11-32(16-20(21)14-30-17)25(33)13-18-8-9-23(28)24(29)12-18/h3-9,12,14,26H,10-11,13,15-16H2,1-2H3,(H,31,34)
• InChIKey: LCZKTZZCYDLGBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(3,4-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methoxy-2-phenylacetamide
• IUPAC传统名: N-({7-[2-(3,4-difluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-methoxy-2-phenylacetamide
• 别名: N-({7-[(3,4-difluorophenyl)acetyl]-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: 13.548708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7509549
• LogD (pH = 7.4): 2.9191158
• Log P: 2.9217896
• 摩尔折射率: 128.4993 cm^3
• 极化性: 48.672295 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.56
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6