N-{[3-methyl-7-(2-phenoxyacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 826433
• 分子式: C26H25N5O3
• 平均质量: 455.5084
• 单一同位素质量: 455.19573969
• SMILES: N1(C(=O)COc2ccccc2)Cc2c(c(CNC(=O)c3cc4nc[nH]c4cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)nc[nH]2)C)COc1ccccc1
• InChI: InChI=1S/C26H25N5O3/c1-17-22(13-28-26(33)18-7-8-23-24(11-18)30-16-29-23)21-9-10-31(14-19(21)12-27-17)25(32)15-34-20-5-3-2-4-6-20/h2-8,11-12,16H,9-10,13-15H2,1H3,(H,28,33)(H,29,30)
• InChIKey: ZOGACWPONCJOQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(2-phenoxyacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[3-methyl-7-(2-phenoxyacetyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-{[3-methyl-7-(phenoxyacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.757358
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.428684
• LogD (pH = 7.4): 1.692964
• Log P: 1.6970744
• 摩尔折射率: 128.0764 cm^3
• 极化性: 49.728428 Å^3
• 极化表面积: 100.21 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: 2
• Log P: 2.46
• LOG S: -5.29
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6