N-(2,2-dimethyloxan-4-yl)-2-(4-methoxybenzamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 729427
• 分子式: C23H27N3O5S
• 平均质量: 457.54258
• 单一同位素质量: 457.16714198
• SMILES: c12c(nc(s1)NC(=O)c1ccc(cc1)OC)CC(C(=O)NC1CC(OCC1)(C)C)CC2=O
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1nc2c(s1)C(=O)CC(C2)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C23H27N3O5S/c1-23(2)12-15(8-9-31-23)24-21(29)14-10-17-19(18(27)11-14)32-22(25-17)26-20(28)13-4-6-16(30-3)7-5-13/h4-7,14-15H,8-12H2,1-3H3,(H,24,29)(H,25,26,28)
• InChIKey: DYQLUTQKSFZXEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-2-(4-methoxybenzamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-2-(4-methoxybenzamido)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-[(4-methoxybenzoyl)amino]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.758556
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8625517
• LogD (pH = 7.4): 1.8625339
• Log P: 1.8625522
• 摩尔折射率: 120.8567 cm^3
• 极化性: 45.93617 Å^3
• 极化表面积: 106.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.64
• LOG S: -4.71
• 极化表面积: 106.62 Å^2
• 可自由旋转的化学键: 4