2-fluoro-N-({3-methyl-7-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)benzamide

• ChemBase编号: 692022
• 分子式: C27H26FN5O
• 平均质量: 455.5266432
• 单一同位素质量: 455.2121387
• SMILES: n1c(c(nc2c1cccc2)C)CN1Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(C2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C27H26FN5O/c1-17-22(14-30-27(34)21-7-3-4-8-23(21)28)20-11-12-33(15-19(20)13-29-17)16-26-18(2)31-24-9-5-6-10-25(24)32-26/h3-10,13H,11-12,14-16H2,1-2H3,(H,30,34)
• InChIKey: ALHKQAKWXOOTLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.188941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4377543
• LogD (pH = 7.4): 2.9058397
• Log P: 3.0728679
• 摩尔折射率: 129.2233 cm^3
• 极化性: 50.272675 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -5.66
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5