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

• ChemBase编号: 731552
• 分子式: C22H21ClN4O3S
• 平均质量: 456.94514
• 单一同位素质量: 456.10228923
• SMILES: c1(C(=O)NCc2c3c(CN(C(=O)COc4c(Cl)cccc4)CC3)cnc2C)scnc1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C)COc1ccccc1Cl
• InChI: InChI=1S/C22H21ClN4O3S/c1-14-17(9-26-22(29)20-10-24-13-31-20)16-6-7-27(11-15(16)8-25-14)21(28)12-30-19-5-3-2-4-18(19)23/h2-5,8,10,13H,6-7,9,11-12H2,1H3,(H,26,29)
• InChIKey: FFVNMSVJIKZCLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-chlorophenoxy)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-chlorophenoxy)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: N-({7-[(2-chlorophenoxy)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: 13.881258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6352725
• LogD (pH = 7.4): 1.8034196
• Log P: 1.8060931
• 摩尔折射率: 118.9632 cm^3
• 极化性: 45.171127 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.2
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6