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

• ChemBase编号: 507753
• 分子式: C25H23N5O2S
• 平均质量: 457.54742
• 单一同位素质量: 457.157246
• SMILES: N1(C(=O)c2cc3nccnc3cc2)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C25H23N5O2S/c1-16-21(13-29-24(31)10-17-5-9-33-15-17)20-4-8-30(14-19(20)12-28-16)25(32)18-2-3-22-23(11-18)27-7-6-26-22/h2-3,5-7,9,11-12,15H,4,8,10,13-14H2,1H3,(H,29,31)
• InChIKey: SKODOJTYJGKTFW-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}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[3-methyl-7-(quinoxaline-6-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-{[3-methyl-7-(6-quinoxalinylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.960336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6636963
• LogD (pH = 7.4): 1.8318535
• Log P: 1.834527
• 摩尔折射率: 126.4239 cm^3
• 极化性: 49.109444 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: 1.69
• LOG S: -5.66
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5