N-({7-[2-(2-methoxyphenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 357802
• 分子式: C23H24N4O4S
• 平均质量: 452.52606
• 单一同位素质量: 452.15182627
• SMILES: c1(C(=O)NCc2c3c(CN(C(=O)COc4c(OC)cccc4)CC3)cnc2C)scnc1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C
• InChI: InChI=1S/C23H24N4O4S/c1-15-18(10-26-23(29)21-11-24-14-32-21)17-7-8-27(12-16(17)9-25-15)22(28)13-31-20-6-4-3-5-19(20)30-2/h3-6,9,11,14H,7-8,10,12-13H2,1-2H3,(H,26,29)
• InChIKey: DORPOGFCGQINPG-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)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({7-[2-(2-methoxyphenoxy)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: N-({7-[(2-methoxyphenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.885459
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8735566
• LogD (pH = 7.4): 1.0417037
• Log P: 1.0443772
• 摩尔折射率: 120.6216 cm^3
• 极化性: 45.783165 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.26
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6