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

• ChemBase编号: 691540
• 分子式: C22H18F3N3O4S
• 平均质量: 477.4562296
• 单一同位素质量: 477.09701173
• SMILES: c12c(nc(s1)NC(=O)Cc1ccccc1)CC(C(=O)NC(C(F)(F)F)c1occc1)CC2=O
• Canonical SMILES: O=C(Cc1ccccc1)Nc1sc2c(n1)CC(CC2=O)C(=O)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C22H18F3N3O4S/c23-22(24,25)19(16-7-4-8-32-16)28-20(31)13-10-14-18(15(29)11-13)33-21(26-14)27-17(30)9-12-5-2-1-3-6-12/h1-8,13,19H,9-11H2,(H,28,31)(H,26,27,30)
• InChIKey: OFGSBQLPIQXOEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.286871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1410058
• LogD (pH = 7.4): 3.0949829
• Log P: 3.141634
• 摩尔折射率: 113.0362 cm^3
• 极化性: 41.963234 Å^3
• 极化表面积: 101.3 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: 5
• 质子供体: 2
• Log P: 3.1
• LOG S: -5.81
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6