N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

• ChemBase编号: 696502
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C14H20N2O3S/c1-2-19-11-8-18-7-10(11)15-13(17)14-16-9-5-3-4-6-12(9)20-14/h10-11H,2-8H2,1H3,(H,15,17)/t10-,11-/m0/s1
• InChIKey: PHBXWPFDMQXLQS-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.797938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7533745
• LogD (pH = 7.4): 1.753374
• Log P: 1.7533755
• 摩尔折射率: 75.9222 cm^3
• 极化性: 29.226774 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.85
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4