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

• ChemBase编号: 741457
• 分子式: C24H25ClN4O3S
• 平均质量: 484.9983
• 单一同位素质量: 484.13358936
• SMILES: c1(c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC)C(=O)NCc1nc2n(c1)c(cs2)C
• Canonical SMILES: COCc1c(C(=O)NCc2cn3c(n2)scc3C)c(=O)cc(n1CCc1cccc(c1)Cl)C
• InChI: InChI=1S/C24H25ClN4O3S/c1-15-9-21(30)22(23(31)26-11-19-12-29-16(2)14-33-24(29)27-19)20(13-32-3)28(15)8-7-17-5-4-6-18(25)10-17/h4-6,9-10,12,14H,7-8,11,13H2,1-3H3,(H,26,31)
• InChIKey: LCIWTMBBVGEGMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.723424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0834103
• LogD (pH = 7.4): 3.1035633
• Log P: 3.1038284
• 摩尔折射率: 144.5043 cm^3
• 极化性: 49.15613 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: 2.4
• LOG S: -6.81
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7