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

• ChemBase编号: 408376
• 分子式: C23H24N4O3S
• 平均质量: 436.52666
• 单一同位素质量: 436.15691165
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)NCc1nc2n(c1)ccs2
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C23H24N4O3S/c1-15-12-19(28)21(22(29)24-13-18-14-26-10-11-31-23(26)25-18)16(2)27(15)9-8-17-6-4-5-7-20(17)30-3/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,24,29)
• InChIKey: ZYRWCGCAOMIMFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.164875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5363631
• LogD (pH = 7.4): 2.546207
• Log P: 2.5463345
• 摩尔折射率: 134.7181 cm^3
• 极化性: 45.48612 Å^3
• 极化表面积: 75.94 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: 1.83
• LOG S: -5.93
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6