(2E)-N-{[3-methyl-7-(quinoxaline-6-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenylprop-2-enamide

• ChemBase编号: 765357
• 分子式: C28H25N5O2
• 平均质量: 463.5304
• 单一同位素质量: 463.20082507
• SMILES: N1(C(=O)c2cc3nccnc3cc2)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)nccn2)/C=C/c1ccccc1
• InChI: InChI=1S/C28H25N5O2/c1-19-24(17-32-27(34)10-7-20-5-3-2-4-6-20)23-11-14-33(18-22(23)16-31-19)28(35)21-8-9-25-26(15-21)30-13-12-29-25/h2-10,12-13,15-16H,11,14,17-18H2,1H3,(H,32,34)/b10-7+
• InChIKey: PNTNGFBPRUTFDN-JXMROGBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.21425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4083638
• LogD (pH = 7.4): 2.576504
• Log P: 2.5791771
• 摩尔折射率: 135.0124 cm^3
• 极化性: 52.14874 Å^3
• 极化表面积: 88.08 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: 2.9
• LOG S: -6.74
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5