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

• ChemBase编号: 431825
• 分子式: C27H23N5O4
• 平均质量: 481.50262
• 单一同位素质量: 481.17500424
• SMILES: N1(C(=O)c2cc3nccnc3cc2)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C2)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C27H23N5O4/c1-16-21(13-31-26(33)17-3-5-24-25(11-17)36-15-35-24)20-6-9-32(14-19(20)12-30-16)27(34)18-2-4-22-23(10-18)29-8-7-28-22/h2-5,7-8,10-12H,6,9,13-15H2,1H3,(H,31,33)
• InChIKey: VXJUIUDJXZEKPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.52445
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5263405
• LogD (pH = 7.4): 1.69448
• Log P: 1.6971531
• 摩尔折射率: 131.0336 cm^3
• 极化性: 50.87187 Å^3
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.46
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 4