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

• ChemBase编号: 493723
• 分子式: C13H17N5O3S2
• 平均质量: 355.43578
• 单一同位素质量: 355.07728143
• SMILES: s1c(nnc1N)SCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CSc1nnc(s1)N
• InChI: InChI=1S/C13H17N5O3S2/c1-7-2-9(21-18-7)3-8-4-20-5-10(8)15-11(19)6-22-13-17-16-12(14)23-13/h2,8,10H,3-6H2,1H3,(H2,14,16)(H,15,19)/t8-,10+/m1/s1
• InChIKey: ZYQHIQDNUJDULO-SCZZXKLOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 12.8842
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.28160924
• LogD (pH = 7.4): -0.2816036
• Log P: -0.28160226
• 摩尔折射率: 89.5337 cm^3
• 极化性: 33.05401 Å^3
• 极化表面积: 116.16 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: 2
• Log P: -0.05
• LOG S: -3.06
• 极化表面积: 116.16 Å^2
• 可自由旋转的化学键: 6