7-oxo-2-(2-phenylacetamido)-N-[1-(1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 324497
• 分子式: C21H20N4O3S2
• 平均质量: 440.5385
• 单一同位素质量: 440.09768252
• SMILES: c12c(nc(s1)NC(=O)Cc1ccccc1)CC(C(=O)NC(c1nccs1)C)CC2=O
• Canonical SMILES: O=C(Cc1ccccc1)Nc1sc2c(n1)CC(CC2=O)C(=O)NC(c1nccs1)C
• InChI: InChI=1S/C21H20N4O3S2/c1-12(20-22-7-8-29-20)23-19(28)14-10-15-18(16(26)11-14)30-21(24-15)25-17(27)9-13-5-3-2-4-6-13/h2-8,12,14H,9-11H2,1H3,(H,23,28)(H,24,25,27)
• InChIKey: GPXCGRPDOAQXEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-oxo-2-(2-phenylacetamido)-N-[1-(1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 7-oxo-2-(2-phenylacetamido)-N-[1-(1,3-thiazol-2-yl)ethyl]-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 7-oxo-2-[(phenylacetyl)amino]-N-[1-(1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.606163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3670754
• LogD (pH = 7.4): 2.3669894
• Log P: 2.3672476
• 摩尔折射率: 114.5543 cm^3
• 极化性: 43.483826 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -5.13
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6