1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-N-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-4-oxo-2-propyl-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 733629
• 分子式: C25H26N4O4S
• 平均质量: 478.56334
• 单一同位素质量: 478.16747633
• SMILES: c1(c(n(c(cc1=O)C)Cc1cc2c(OCO2)cc1)CCC)C(=O)NCc1nc2n(c1)c(cs2)C
• Canonical SMILES: CCCc1c(C(=O)NCc2cn3c(n2)scc3C)c(=O)cc(n1Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C25H26N4O4S/c1-4-5-19-23(24(31)26-10-18-12-29-16(3)13-34-25(29)27-18)20(30)8-15(2)28(19)11-17-6-7-21-22(9-17)33-14-32-21/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,26,31)
• InChIKey: LULKQMLDKSSZLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-N-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-4-oxo-2-propyl-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-N-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-4-oxo-2-propylpyridine-3-carboxamide
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-6-methyl-N-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4-oxo-2-propyl-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.072158
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1848652
• LogD (pH = 7.4): 3.204967
• Log P: 3.2052305
• 摩尔折射率: 143.5415 cm^3
• 极化性: 49.128193 Å^3
• 极化表面积: 85.17 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: 2.5
• LOG S: -5.53
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5