(2R)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}oxolane-2-carboxamide

• ChemBase编号: 829369
• 分子式: C10H15N3O2S2
• 平均质量: 273.375
• 单一同位素质量: 273.06056874
• SMILES: s1c(nnc1C)SCCNC(=O)[C@@H]1OCCC1
• Canonical SMILES: O=C([C@H]1CCCO1)NCCSc1nnc(s1)C
• InChI: InChI=1S/C10H15N3O2S2/c1-7-12-13-10(17-7)16-6-4-11-9(14)8-3-2-5-15-8/h8H,2-6H2,1H3,(H,11,14)/t8-/m1/s1
• InChIKey: ORDAWNZCODDAGR-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}oxolane-2-carboxamide
• IUPAC传统名: (2R)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}oxolane-2-carboxamide
• 别名: (2R)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.188581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3896309
• LogD (pH = 7.4): 0.38963327
• Log P: 0.38963336
• 摩尔折射率: 69.3986 cm^3
• 极化性: 26.250486 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.71
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5