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

• ChemBase编号: 846705
• 分子式: C23H23N3O3S2
• 平均质量: 453.57702
• 单一同位素质量: 453.11808361
• SMILES: c12c(nc(s1)NC(=O)Cc1ccccc1)CC(C(=O)NC(c1sccc1)CC)CC2=O
• Canonical SMILES: CCC(c1cccs1)NC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C23H23N3O3S2/c1-2-16(19-9-6-10-30-19)24-22(29)15-12-17-21(18(27)13-15)31-23(25-17)26-20(28)11-14-7-4-3-5-8-14/h3-10,15-16H,2,11-13H2,1H3,(H,24,29)(H,25,26,28)
• InChIKey: AMCXSQOXKFJIJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.622916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9184997
• LogD (pH = 7.4): 3.918256
• Log P: 3.9185028
• 摩尔折射率: 121.3577 cm^3
• 极化性: 46.158516 Å^3
• 极化表面积: 88.16 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: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -5.92
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6