4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methylbenzamide

• ChemBase编号: 508395
• 分子式: C17H19N3O5S
• 平均质量: 377.41486
• 单一同位素质量: 377.10454172
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2ccc(c3nc(on3)C3CC3)cc2)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1ccc(cc1)c1noc(n1)C1CC1)C
• InChI: InChI=1S/C17H19N3O5S/c1-20(13-8-26(23,24)9-14(13)21)17(22)12-6-2-10(3-7-12)15-18-16(25-19-15)11-4-5-11/h2-3,6-7,11,13-14,21H,4-5,8-9H2,1H3/t13-,14-/m1/s1
• InChIKey: ZQCAISUCEDQAPM-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methylbenzamide
• IUPAC传统名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methylbenzamide
• 别名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.695168
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.46275213
• LogD (pH = 7.4): 0.46275207
• Log P: 0.46275228
• 摩尔折射率: 104.0314 cm^3
• 极化性: 36.65067 Å^3
• 极化表面积: 113.6 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: 7
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.91
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 4