1-[2-(2-chlorophenyl)ethyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 709562
• 分子式: C23H23ClN4O3S
• 平均质量: 470.97172
• 单一同位素质量: 470.1179393
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)NCc1nc2n(c1)ccs2
• Canonical SMILES: COCc1c(C(=O)NCc2cn3c(n2)scc3)c(=O)cc(n1CCc1ccccc1Cl)C
• InChI: InChI=1S/C23H23ClN4O3S/c1-15-11-20(29)21(22(30)25-12-17-13-27-9-10-32-23(27)26-17)19(14-31-2)28(15)8-7-16-5-3-4-6-18(16)24/h3-6,9-11,13H,7-8,12,14H2,1-2H3,(H,25,30)
• InChIKey: SUYIXRSQSZJFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chlorophenyl)ethyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(2-chlorophenyl)ethyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(methoxymethyl)-6-methyl-4-oxopyridine-3-carboxamide
• 别名: 1-[2-(2-chlorophenyl)ethyl]-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.664925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8942776
• LogD (pH = 7.4): 2.9041376
• Log P: 2.904267
• 摩尔折射率: 139.3546 cm^3
• 极化性: 47.401085 Å^3
• 极化表面积: 75.94 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: 1.9
• LOG S: -5.78
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7