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

• ChemBase编号: 436675
• 分子式: C24H27N3O5S
• 平均质量: 469.55328
• 单一同位素质量: 469.16714198
• SMILES: c12c(nc(s1)NC(=O)c1cc(ccc1)C)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)c1cccc(c1)C
• InChI: InChI=1S/C24H27N3O5S/c1-3-32-23(31)16-8-5-9-27(13-16)22(30)17-11-18-20(19(28)12-17)33-24(25-18)26-21(29)15-7-4-6-14(2)10-15/h4,6-7,10,16-17H,3,5,8-9,11-13H2,1-2H3,(H,25,26,29)
• InChIKey: GHRLPHGLMRPHSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.079664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8307028
• LogD (pH = 7.4): 2.8306944
• Log P: 2.8307033
• 摩尔折射率: 124.5445 cm^3
• 极化性: 47.099285 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: 3.2
• LOG S: -5.48
• 极化表面积: 105.67 Å^2
• 可自由旋转的化学键: 4