ethyl 5-({[7-oxo-2-(2-phenylacetamido)-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]formamido}methyl)furan-2-carboxylate

• ChemBase编号: 385794
• 分子式: C24H23N3O6S
• 平均质量: 481.52092
• 单一同位素质量: 481.13075647
• SMILES: c12c(nc(s1)NC(=O)Cc1ccccc1)CC(C(=O)NCc1oc(C(=O)OCC)cc1)CC2=O
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C24H23N3O6S/c1-2-32-23(31)19-9-8-16(33-19)13-25-22(30)15-11-17-21(18(28)12-15)34-24(26-17)27-20(29)10-14-6-4-3-5-7-14/h3-9,15H,2,10-13H2,1H3,(H,25,30)(H,26,27,29)
• InChIKey: SONRXUBKLKEWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[7-oxo-2-(2-phenylacetamido)-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]formamido}methyl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-({[7-oxo-2-(2-phenylacetamido)-5,6-dihydro-4H-1,3-benzothiazol-5-yl]formamido}methyl)furan-2-carboxylate
• 别名: ethyl 5-{[({7-oxo-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl}carbonyl)amino]methyl}-2-furoate

理论计算性质

JChem

• Acid pKa: 10.620513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4070537
• LogD (pH = 7.4): 2.4068086
• Log P: 2.4070568
• 摩尔折射率: 124.5673 cm^3
• 极化性: 47.038525 Å^3
• 极化表面积: 127.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.53
• LOG S: -5.87
• 极化表面积: 127.6 Å^2
• 可自由旋转的化学键: 7