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

• ChemBase编号: 482733
• 分子式: C27H27N5O3
• 平均质量: 469.53498
• 单一同位素质量: 469.21138975
• SMILES: N1(C(=O)C(c2ccccc2)OC)Cc2c(c(CNC(=O)c3cc4nc[nH]c4cc3)c(nc2)C)CC1
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)nc[nH]2)C)c1ccccc1
• InChI: InChI=1S/C27H27N5O3/c1-17-22(14-29-26(33)19-8-9-23-24(12-19)31-16-30-23)21-10-11-32(15-20(21)13-28-17)27(34)25(35-2)18-6-4-3-5-7-18/h3-9,12-13,16,25H,10-11,14-15H2,1-2H3,(H,29,33)(H,30,31)
• InChIKey: LCPGZIHRVGWDAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.757364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6740891
• LogD (pH = 7.4): 1.9383682
• Log P: 1.9424787
• 摩尔折射率: 132.9256 cm^3
• 极化性: 51.579742 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: 3.79
• LOG S: -4.87
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5