N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 410693
• 分子式: C11H17N3O3S2
• 平均质量: 303.40098
• 单一同位素质量: 303.07113342
• SMILES: s1c(nnc1C)SCC(=O)N([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN(C(=O)CSc1nnc(s1)C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C11H17N3O3S2/c1-3-14(8-4-17-5-9(8)15)10(16)6-18-11-13-12-7(2)19-11/h8-9,15H,3-6H2,1-2H3/t8-,9-/m0/s1
• InChIKey: BVFJNUVLURRXLY-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.7264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44137996
• LogD (pH = 7.4): -0.4413779
• Log P: -0.44137767
• 摩尔折射率: 75.3657 cm^3
• 极化性: 28.754097 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.74
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5