4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(4-oxo-4H-chromen-6-yl)piperazine-1-carboxamide

• ChemBase编号: 653418
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: C(=O)(N1CCN(Cc2nc(sc2)C)CC1)Nc1cc2c(=O)ccoc2cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc(n1)C)Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C19H20N4O3S/c1-13-20-15(12-27-13)11-22-5-7-23(8-6-22)19(25)21-14-2-3-18-16(10-14)17(24)4-9-26-18/h2-4,9-10,12H,5-8,11H2,1H3,(H,21,25)
• InChIKey: MAIDNYWTHRZNIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(4-oxo-4H-chromen-6-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(4-oxochromen-6-yl)piperazine-1-carboxamide
• 别名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(4-oxo-4H-chromen-6-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.564896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.399568
• LogD (pH = 7.4): 1.4551624
• Log P: 1.4559196
• 摩尔折射率: 104.4108 cm^3
• 极化性: 38.95902 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.63
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3