N-({7-[2-(2-methoxyphenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 553361
• 分子式: C24H25N3O4S
• 平均质量: 451.538
• 单一同位素质量: 451.1565773
• SMILES: N1(C(=O)COc2c(OC)cccc2)Cc2c(c(CNC(=O)c3sccc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cccs1)C
• InChI: InChI=1S/C24H25N3O4S/c1-16-19(13-26-24(29)22-8-5-11-32-22)18-9-10-27(14-17(18)12-25-16)23(28)15-31-21-7-4-3-6-20(21)30-2/h3-8,11-12H,9-10,13-15H2,1-2H3,(H,26,29)
• InChIKey: QFKORBILEXALMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-methoxyphenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({7-[2-(2-methoxyphenoxy)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-2-carboxamide
• 别名: N-({7-[(2-methoxyphenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.064867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9952105
• LogD (pH = 7.4): 2.163353
• Log P: 2.1660264
• 摩尔折射率: 122.519 cm^3
• 极化性: 46.63049 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.93
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6