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

• ChemBase编号: 852242
• 分子式: C16H24N2O5S
• 平均质量: 356.43716
• 单一同位素质量: 356.14059288
• SMILES: S1(=O)(=O)CCC(CC(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)CC1
• Canonical SMILES: O=C(CC1CCS(=O)(=O)CC1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H24N2O5S/c1-11-6-14(23-18-11)8-13-9-22-10-15(13)17-16(19)7-12-2-4-24(20,21)5-3-12/h6,12-13,15H,2-5,7-10H2,1H3,(H,17,19)/t13-,15+/m1/s1
• InChIKey: JVCUCDHWFYSXQR-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thian-4-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thian-4-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.691493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0992217
• LogD (pH = 7.4): -1.099216
• Log P: -1.099216
• 摩尔折射率: 88.8304 cm^3
• 极化性: 34.91195 Å^3
• 极化表面积: 98.5 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: 1
• Log P: -1.41
• LOG S: -1.91
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 5