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

• ChemBase编号: 862766
• 分子式: C22H20N4O6S
• 平均质量: 468.4824
• 单一同位素质量: 468.11035538
• SMILES: c12c(nc(s1)NC(=O)c1cnccc1)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)c1cccnc1
• InChI: InChI=1S/C22H20N4O6S/c1-2-31-21(30)17-6-5-14(32-17)11-24-19(28)13-8-15-18(16(27)9-13)33-22(25-15)26-20(29)12-4-3-7-23-10-12/h3-7,10,13H,2,8-9,11H2,1H3,(H,24,28)(H,25,26,29)
• InChIKey: RERYCGDTMPLTIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[7-oxo-2-(pyridine-3-amido)-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]formamido}methyl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-({[7-oxo-2-(pyridine-3-amido)-5,6-dihydro-4H-1,3-benzothiazol-5-yl]formamido}methyl)furan-2-carboxylate
• 别名: ethyl 5-{[({7-oxo-2-[(3-pyridinylcarbonyl)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: 10.964557
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2053905
• LogD (pH = 7.4): 1.2090565
• Log P: 1.209219
• 摩尔折射率: 118.359 cm^3
• 极化性: 44.344345 Å^3
• 极化表面积: 140.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.19
• LOG S: -4.84
• 极化表面积: 140.49 Å^2
• 可自由旋转的化学键: 6