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

• ChemBase编号: 682783
• 分子式: C23H22N4O5S2
• 平均质量: 498.57458
• 单一同位素质量: 498.10316182
• SMILES: c12c(nc(s1)NC(=O)c1ccccc1)CC(C(=O)NCCc1nc(cs1)C(=O)OCC)CC2=O
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccccc1
• InChI: InChI=1S/C23H22N4O5S2/c1-2-32-22(31)16-12-33-18(25-16)8-9-24-20(29)14-10-15-19(17(28)11-14)34-23(26-15)27-21(30)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,24,29)(H,26,27,30)
• InChIKey: RQPRMAYDAXEJNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.051522
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6014652
• LogD (pH = 7.4): 2.6014566
• Log P: 2.601466
• 摩尔折射率: 127.1103 cm^3
• 极化性: 47.976135 Å^3
• 极化表面积: 127.35 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: 1.54
• LOG S: -5.95
• 极化表面积: 127.35 Å^2
• 可自由旋转的化学键: 7