ethyl 1-[7-oxo-2-(thiophene-3-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 345501
• 分子式: C21H23N3O5S2
• 平均质量: 461.55442
• 单一同位素质量: 461.10791285
• SMILES: c12c(nc(s1)NC(=O)c1cscc1)CC(C(=O)N1CC(C(=O)OCC)CCC1)CC2=O
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccsc1
• InChI: InChI=1S/C21H23N3O5S2/c1-2-29-20(28)12-4-3-6-24(10-12)19(27)14-8-15-17(16(25)9-14)31-21(22-15)23-18(26)13-5-7-30-11-13/h5,7,11-12,14H,2-4,6,8-10H2,1H3,(H,22,23,26)
• InChIKey: VBDSUGARIZDUQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[7-oxo-2-(thiophene-3-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[7-oxo-2-(thiophene-3-amido)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 1-({7-oxo-2-[(3-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl}carbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.801681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0977213
• LogD (pH = 7.4): 2.09756
• Log P: 2.0977237
• 摩尔折射率: 116.6091 cm^3
• 极化性: 44.099056 Å^3
• 极化表面积: 105.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.94
• 极化表面积: 105.67 Å^2
• 可自由旋转的化学键: 4