N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

• ChemBase编号: 742178
• 分子式: C14H19N5O3S
• 平均质量: 337.39736
• 单一同位素质量: 337.12086049
• SMILES: n1(c(nnc1)SCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)C
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CSc1nncn1C
• InChI: InChI=1S/C14H19N5O3S/c1-9-3-11(22-18-9)4-10-5-21-6-12(10)16-13(20)7-23-14-17-15-8-19(14)2/h3,8,10,12H,4-7H2,1-2H3,(H,16,20)/t10-,12+/m1/s1
• InChIKey: LXXGHTFJZBNMSP-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]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• IUPAC传统名: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.237798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76734734
• LogD (pH = 7.4): -0.7672202
• Log P: -0.767218
• 摩尔折射率: 88.0965 cm^3
• 极化性: 32.620884 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.54
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6