N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 375566
• 分子式: C16H18N2O5S
• 平均质量: 350.38952
• 单一同位素质量: 350.09364269
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C16H18N2O5S/c1-9-4-11(23-18-9)5-10-6-20-7-12(10)17-16(19)15-14-13(8-24-15)21-2-3-22-14/h4,8,10,12H,2-3,5-7H2,1H3,(H,17,19)/t10-,12+/m1/s1
• InChIKey: QJTGXEMPWRWKPO-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.560301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69250256
• LogD (pH = 7.4): 0.6925075
• Log P: 0.69250786
• 摩尔折射率: 86.6679 cm^3
• 极化性: 32.820095 Å^3
• 极化表面积: 82.82 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: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.23
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 4