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

• ChemBase编号: 517129
• 分子式: C26H24ClN5O3
• 平均质量: 489.95346
• 单一同位素质量: 489.15676733
• SMILES: N1(C(=O)COc2c(Cl)cccc2)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)COc1ccccc1Cl
• InChI: InChI=1S/C26H24ClN5O3/c1-16-20(12-29-26(34)17-6-7-22-23(10-17)31-15-30-22)19-8-9-32(13-18(19)11-28-16)25(33)14-35-24-5-3-2-4-21(24)27/h2-7,10-11,15H,8-9,12-14H2,1H3,(H,29,34)(H,30,31)
• InChIKey: FWIORRMCGMQYHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-chlorophenoxy)acetyl]-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-(2-chlorophenoxy)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-({7-[(2-chlorophenoxy)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: 11.757357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0327287
• LogD (pH = 7.4): 2.2970085
• Log P: 2.301119
• 摩尔折射率: 132.8812 cm^3
• 极化性: 51.618786 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: 3.08
• LOG S: -6.04
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6