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

• ChemBase编号: 642519
• 分子式: C26H27N3O4S
• 平均质量: 477.57528
• 单一同位素质量: 477.17222736
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C26H27N3O4S/c1-17-24(13-28-25(31)11-19-8-10-34-16-19)23-7-9-29(14-21(23)12-27-17)26(32)15-33-22-5-3-20(4-6-22)18(2)30/h3-6,8,10,12,16H,7,9,11,13-15H2,1-2H3,(H,28,31)
• InChIKey: YHBMSBUQFWNJPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(4-acetylphenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-({7-[2-(4-acetylphenoxy)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• 别名: N-({7-[(4-acetylphenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.912571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5582362
• LogD (pH = 7.4): 1.7263974
• Log P: 1.729071
• 摩尔折射率: 130.7259 cm^3
• 极化性: 49.87391 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -4.93
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 8