N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 776900
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(c(nns1)C(C)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1snnc1C(C)C
• InChI: InChI=1S/C15H20N4O3S/c1-8(2)13-14(23-19-17-13)15(20)16-12-7-21-6-10(12)5-11-4-9(3)18-22-11/h4,8,10,12H,5-7H2,1-3H3,(H,16,20)/t10-,12+/m1/s1
• InChIKey: UPENICBZQFATTO-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]-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-isopropyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-isopropyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.507306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3625541
• LogD (pH = 7.4): 1.3622628
• Log P: 1.3625633
• 摩尔折射率: 86.6956 cm^3
• 极化性: 32.20663 Å^3
• 极化表面积: 90.14 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: 0.98
• LOG S: -2.49
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5