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

• ChemBase编号: 856299
• 分子式: C20H24N4O5S2
• 平均质量: 464.55836
• 单一同位素质量: 464.11881189
• SMILES: c12c(nc(s1)NC(=O)CCC)CC(C(=O)NCCc1nc(cs1)C(=O)OCC)CC2=O
• Canonical SMILES: CCCC(=O)Nc1nc2c(s1)C(=O)CC(C2)C(=O)NCCc1scc(n1)C(=O)OCC
• InChI: InChI=1S/C20H24N4O5S2/c1-3-5-15(26)24-20-23-12-8-11(9-14(25)17(12)31-20)18(27)21-7-6-16-22-13(10-30-16)19(28)29-4-2/h10-11H,3-9H2,1-2H3,(H,21,27)(H,23,24,26)
• InChIKey: CTJVDSNXLGKMLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{2-[(2-butanamido-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-butanamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-5-yl)formamido]ethyl}-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-[2-({[2-(butyrylamino)-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: 10.673838
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8923926
• LogD (pH = 7.4): 1.8921764
• Log P: 1.892396
• 摩尔折射率: 115.6677 cm^3
• 极化性: 43.98754 Å^3
• 极化表面积: 127.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.12
• LOG S: -5.35
• 极化表面积: 127.35 Å^2
• 可自由旋转的化学键: 6