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

• ChemBase编号: 326203
• 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)Cc3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C26H27N3O4S/c1-17-24(14-28-25(31)12-22-4-3-11-34-22)23-9-10-29(15-20(23)13-27-17)26(32)16-33-21-7-5-19(6-8-21)18(2)30/h3-8,11,13H,9-10,12,14-16H2,1-2H3,(H,28,31)
• InChIKey: XBYJAISXBMGARW-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-2-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-2-yl)acetamide
• 别名: N-({7-[(4-acetylphenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.889899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6906756
• LogD (pH = 7.4): 1.8588369
• Log P: 1.8615105
• 摩尔折射率: 130.51 cm^3
• 极化性: 49.87602 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: -4.95
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 8