N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase编号: 395121
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S1(=O)(=O)CCC(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)CC1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C15H22N2O5S/c1-10-6-13(22-17-10)7-12-8-21-9-14(12)16-15(18)11-2-4-23(19,20)5-3-11/h6,11-12,14H,2-5,7-9H2,1H3,(H,16,18)/t12-,14+/m1/s1
• InChIKey: ZUMDJVQOTVHMFJ-OCCSQVGLSA-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]-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,1-dioxo-1λ^6-thiane-4-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 14.56189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2878232
• LogD (pH = 7.4): -1.2878175
• Log P: -1.2878175
• 摩尔折射率: 84.2553 cm^3
• 极化性: 33.087353 Å^3
• 极化表面积: 98.5 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: -1.62
• LOG S: -1.62
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 4